GENERAL INFO

Title: 000125279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1014.44994786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5924 -0.0493 -3.7706 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6746 -96.5078 -96.6996 -1.4437 4.3989 0.8034

JOB |

Energies

Energy Value Units
SCF Done: -1014.45001940 Eh
Zero-point correction 0.248001 Eh
Thermal correction to Energy 0.265573 Eh
Thermal correction to Enthalpy 0.266517 Eh
Thermal correction to Gibbs Free Energy 0.202847 Eh
Sum of electronic and zero-point Energies -1014.202018 Eh
Sum of electronic and thermal Energies -1014.184447 Eh
Sum of electronic and thermal Enthalpies -1014.183502 Eh
Sum of electronic and thermal Free Energies -1014.247173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5118 3.6150 1.1135 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4291 -98.3925 -96.2548 4.4227 -0.1661 0.1709

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