GENERAL INFO

Title: 000180185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1012.08996962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5339 -1.6637 -0.3129 1.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0688 -104.9105 -96.0441 15.6105 3.2064 2.8778

JOB |

Energies

Energy Value Units
SCF Done: -1012.08997885 Eh
Zero-point correction 0.207959 Eh
Thermal correction to Energy 0.222332 Eh
Thermal correction to Enthalpy 0.223277 Eh
Thermal correction to Gibbs Free Energy 0.165463 Eh
Sum of electronic and zero-point Energies -1011.882020 Eh
Sum of electronic and thermal Energies -1011.867646 Eh
Sum of electronic and thermal Enthalpies -1011.866702 Eh
Sum of electronic and thermal Free Energies -1011.924516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5799 -1.6724 0.1340 1.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8349 -103.1664 -96.8205 -16.2316 1.2645 -3.5747

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