GENERAL INFO

Title: 000032475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1462.99316479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0356 -0.0001 -0.0002 4.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5686 -125.7379 -113.8008 -0.0007 -0.0032 -6.9030

JOB |

Energies

Energy Value Units
SCF Done: -1462.99316613 Eh
Zero-point correction 0.183319 Eh
Thermal correction to Energy 0.198017 Eh
Thermal correction to Enthalpy 0.198961 Eh
Thermal correction to Gibbs Free Energy 0.140442 Eh
Sum of electronic and zero-point Energies -1462.809847 Eh
Sum of electronic and thermal Energies -1462.795150 Eh
Sum of electronic and thermal Enthalpies -1462.794205 Eh
Sum of electronic and thermal Free Energies -1462.852724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0356 -0.0001 0.0000 4.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3612 -125.9196 -113.6192 0.0003 -0.0003 6.7416

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