GENERAL INFO

Title: 000101218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 3 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: -1084.81829339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7055 3.2371 0.0899 7.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9473 -84.8345 -101.9636 12.4345 1.9049 1.2139

JOB |

Energies

Energy Value Units
SCF Done: -1084.81828491 Eh
Zero-point correction 0.168959 Eh
Thermal correction to Energy 0.182203 Eh
Thermal correction to Enthalpy 0.183147 Eh
Thermal correction to Gibbs Free Energy 0.128078 Eh
Sum of electronic and zero-point Energies -1084.649326 Eh
Sum of electronic and thermal Energies -1084.636082 Eh
Sum of electronic and thermal Enthalpies -1084.635138 Eh
Sum of electronic and thermal Free Energies -1084.690206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7289 -3.1891 0.0375 7.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3262 -83.7390 -102.0945 -10.3873 -0.0295 0.0752

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