GENERAL INFO

Title: 000252397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2S
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: -1014.50548300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5690 0.4740 -0.7915 1.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7674 -99.2057 -97.0611 3.8385 1.6820 0.8889

JOB |

Energies

Energy Value Units
SCF Done: -1014.50555006 Eh
Zero-point correction 0.251166 Eh
Thermal correction to Energy 0.267446 Eh
Thermal correction to Enthalpy 0.268390 Eh
Thermal correction to Gibbs Free Energy 0.206008 Eh
Sum of electronic and zero-point Energies -1014.254384 Eh
Sum of electronic and thermal Energies -1014.238104 Eh
Sum of electronic and thermal Enthalpies -1014.237160 Eh
Sum of electronic and thermal Free Energies -1014.299542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5996 0.1009 0.8974 1.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4289 -98.3974 -98.2878 -3.5483 -0.7266 -1.2194

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