GENERAL INFO

Title: blasticidin-S_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396350
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26N8O5
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1478.13851605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5490 -0.0304 -1.7883 3.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6290 -169.2208 -183.4815 14.8404 -15.3784 12.6638

JOB |

Energies

Energy Value Units
SCF Done: -1478.13851605 Eh
Zero-point correction 0.459821 Eh
Thermal correction to Energy 0.489142 Eh
Thermal correction to Enthalpy 0.490086 Eh
Thermal correction to Gibbs Free Energy 0.399247 Eh
Sum of electronic and zero-point Energies -1477.678695 Eh
Sum of electronic and thermal Energies -1477.649374 Eh
Sum of electronic and thermal Enthalpies -1477.648430 Eh
Sum of electronic and thermal Free Energies -1477.739269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5490 -0.0304 -1.7883 3.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6290 -169.2208 -183.4815 14.8404 -15.3784 12.6638

JOB |

Energies

Energy Value Units
SCF Done: -1478.13851605 Eh

Energy Value Units
HF -1478.138516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5490 -0.0304 -1.7883 3.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6290 -169.2208 -183.4815 14.8404 -15.3784 12.6638

JOB |

Energies

Energy Value Units
SCF Done: -1478.13851605 Eh

Energy Value Units
HF -1478.138516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5490 -0.0304 -1.7883 3.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6290 -169.2208 -183.4815 14.8404 -15.3784 12.6638

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.23787850 Eh

Energy Value Units
HF -1478.2378785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4734 -0.1616 -1.7765 3.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0835 -168.9156 -182.5696 14.1214 -15.0104 12.3976

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