GENERAL INFO

Title: 000079166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1836.09530864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 1.7808 0.1305 2.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
81.5421 -12.1669 -116.3933 -179.7691 -41.9769 35.6662

JOB |

Energies

Energy Value Units
SCF Done: -1836.09523848 Eh
Zero-point correction 0.487439 Eh
Thermal correction to Energy 0.514681 Eh
Thermal correction to Enthalpy 0.515625 Eh
Thermal correction to Gibbs Free Energy 0.422330 Eh
Sum of electronic and zero-point Energies -1835.607800 Eh
Sum of electronic and thermal Energies -1835.580557 Eh
Sum of electronic and thermal Enthalpies -1835.579613 Eh
Sum of electronic and thermal Free Energies -1835.672909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3414 0.0168 0.0989 0.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
229.1030 -125.2092 -151.7714 2.9536 -4.6147 -2.8583

Report data Creative Commons License
This HTML file Creative Commons License