GENERAL INFO

Title: 000097562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 1 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: -1219.57978647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7021 1.5482 0.0481 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4501 -79.8676 -94.6405 10.8295 -2.2999 -2.0901

JOB |

Energies

Energy Value Units
SCF Done: -1219.57976584 Eh
Zero-point correction 0.167502 Eh
Thermal correction to Energy 0.179037 Eh
Thermal correction to Enthalpy 0.179981 Eh
Thermal correction to Gibbs Free Energy 0.128576 Eh
Sum of electronic and zero-point Energies -1219.412264 Eh
Sum of electronic and thermal Energies -1219.400729 Eh
Sum of electronic and thermal Enthalpies -1219.399785 Eh
Sum of electronic and thermal Free Energies -1219.451190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6540 -0.7498 1.3788 1.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3395 -93.4117 -81.5638 -2.6661 10.8962 -4.4712

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