GENERAL INFO

Title: 000241362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2S
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: -1010.90695546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4771 -3.1256 -0.9685 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4057 -103.2404 -96.7382 -5.4980 -0.1605 -1.6573

JOB |

Energies

Energy Value Units
SCF Done: -1010.90688780 Eh
Zero-point correction 0.185811 Eh
Thermal correction to Energy 0.198664 Eh
Thermal correction to Enthalpy 0.199609 Eh
Thermal correction to Gibbs Free Energy 0.146017 Eh
Sum of electronic and zero-point Energies -1010.721077 Eh
Sum of electronic and thermal Energies -1010.708223 Eh
Sum of electronic and thermal Enthalpies -1010.707279 Eh
Sum of electronic and thermal Free Energies -1010.760871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6538 -3.2414 0.0288 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4202 -101.9456 -96.4488 7.8773 0.0004 -0.0547

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