GENERAL INFO

Title: 000180764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1332.50515290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8395 0.5656 0.0083 1.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5291 -91.0566 -109.0904 3.7110 0.1484 0.0516

JOB |

Energies

Energy Value Units
SCF Done: -1332.50512348 Eh
Zero-point correction 0.160606 Eh
Thermal correction to Energy 0.173433 Eh
Thermal correction to Enthalpy 0.174377 Eh
Thermal correction to Gibbs Free Energy 0.118814 Eh
Sum of electronic and zero-point Energies -1332.344517 Eh
Sum of electronic and thermal Energies -1332.331690 Eh
Sum of electronic and thermal Enthalpies -1332.330746 Eh
Sum of electronic and thermal Free Energies -1332.386309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8184 0.5958 0.0016 1.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3794 -90.7908 -109.0903 4.3741 0.0077 0.0008

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