GENERAL INFO

Title: blasticidin-S_CONF115_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452109
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H27N8O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1478.53821743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3160 -4.5775 -0.1660 19.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6800 -134.7818 -164.0595 8.9901 -42.7989 3.7432

JOB |

Energies

Energy Value Units
SCF Done: -1478.53821743 Eh
Zero-point correction 0.472894 Eh
Thermal correction to Energy 0.502677 Eh
Thermal correction to Enthalpy 0.503621 Eh
Thermal correction to Gibbs Free Energy 0.410826 Eh
Sum of electronic and zero-point Energies -1478.065323 Eh
Sum of electronic and thermal Energies -1478.035540 Eh
Sum of electronic and thermal Enthalpies -1478.034596 Eh
Sum of electronic and thermal Free Energies -1478.127392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3160 -4.5775 -0.1660 19.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6800 -134.7818 -164.0595 8.9901 -42.7989 3.7432

JOB |

Energies

Energy Value Units
SCF Done: -1478.53821743 Eh

Energy Value Units
HF -1478.5382174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3160 -4.5775 -0.1660 19.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6800 -134.7818 -164.0595 8.9901 -42.7989 3.7432

JOB |

Energies

Energy Value Units
SCF Done: -1478.53821743 Eh

Energy Value Units
HF -1478.5382174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3160 -4.5775 -0.1660 19.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6800 -134.7818 -164.0595 8.9901 -42.7989 3.7432

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1478.63925161 Eh

Energy Value Units
HF -1478.6392516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0846 -4.5611 -0.2433 19.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6783 -134.5888 -163.4619 8.7543 -42.1527 3.7633

Report data Creative Commons License
This HTML file Creative Commons License