GENERAL INFO

Title: 000017570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11623
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: -1010.89687355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3189 -1.5900 -2.2593 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3140 -93.7124 -90.4948 -7.5085 6.1407 4.8129

JOB |

Energies

Energy Value Units
SCF Done: -1010.89686629 Eh
Zero-point correction 0.185498 Eh
Thermal correction to Energy 0.199021 Eh
Thermal correction to Enthalpy 0.199965 Eh
Thermal correction to Gibbs Free Energy 0.143216 Eh
Sum of electronic and zero-point Energies -1010.711368 Eh
Sum of electronic and thermal Energies -1010.697845 Eh
Sum of electronic and thermal Enthalpies -1010.696901 Eh
Sum of electronic and thermal Free Energies -1010.753650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3839 -1.6303 -2.1907 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9990 -93.1761 -91.1224 -7.1343 6.0399 5.2493

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