GENERAL INFO

Title: blasticidin-S_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396354
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: -1478.13851610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5473 -0.0314 -1.7893 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6148 -169.2123 -183.4813 14.8498 -15.3865 12.6736

JOB |

Energies

Energy Value Units
SCF Done: -1478.13851610 Eh
Zero-point correction 0.459813 Eh
Thermal correction to Energy 0.489138 Eh
Thermal correction to Enthalpy 0.490082 Eh
Thermal correction to Gibbs Free Energy 0.399234 Eh
Sum of electronic and zero-point Energies -1477.678703 Eh
Sum of electronic and thermal Energies -1477.649378 Eh
Sum of electronic and thermal Enthalpies -1477.648434 Eh
Sum of electronic and thermal Free Energies -1477.739282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5473 -0.0314 -1.7893 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6148 -169.2123 -183.4813 14.8498 -15.3865 12.6736

JOB |

Energies

Energy Value Units
SCF Done: -1478.13851610 Eh

Energy Value Units
HF -1478.1385161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5473 -0.0314 -1.7893 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6149 -169.2123 -183.4813 14.8498 -15.3865 12.6736

JOB |

Energies

Energy Value Units
SCF Done: -1478.13851610 Eh

Energy Value Units
HF -1478.1385161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5473 -0.0314 -1.7893 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6149 -169.2123 -183.4813 14.8498 -15.3865 12.6736

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.23788017 Eh

Energy Value Units
HF -1478.2378802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4718 -0.1626 -1.7774 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0690 -168.9078 -182.5696 14.1302 -15.0177 12.4070

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