GENERAL INFO

Title: 000077812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 2 S 1
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: -1010.88283118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3403 2.9765 1.2803 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1777 -98.2816 -96.7125 -14.8599 3.6153 -1.5321

JOB |

Energies

Energy Value Units
SCF Done: -1010.88281468 Eh
Zero-point correction 0.185855 Eh
Thermal correction to Energy 0.199230 Eh
Thermal correction to Enthalpy 0.200175 Eh
Thermal correction to Gibbs Free Energy 0.144748 Eh
Sum of electronic and zero-point Energies -1010.696960 Eh
Sum of electronic and thermal Energies -1010.683584 Eh
Sum of electronic and thermal Enthalpies -1010.682640 Eh
Sum of electronic and thermal Free Energies -1010.738067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4432 -2.9358 1.1777 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8459 -97.1643 -96.7873 -14.9030 -3.4841 1.1931

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