GENERAL INFO

Title: 000141049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73666
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: -1011.87613973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0293 0.0007 0.0000 7.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4093 -93.1795 -85.3048 0.0010 0.0007 1.9807

JOB |

Energies

Energy Value Units
SCF Done: -1011.87622200 Eh
Zero-point correction 0.206497 Eh
Thermal correction to Energy 0.219562 Eh
Thermal correction to Enthalpy 0.220507 Eh
Thermal correction to Gibbs Free Energy 0.167863 Eh
Sum of electronic and zero-point Energies -1011.669725 Eh
Sum of electronic and thermal Energies -1011.656660 Eh
Sum of electronic and thermal Enthalpies -1011.655715 Eh
Sum of electronic and thermal Free Energies -1011.708359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0292 -0.0002 0.0001 7.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6017 -93.3418 -85.1409 0.0009 0.0000 1.6147

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