GENERAL INFO

Title: 000284492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16S
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: -864.202045802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8860 -0.2468 1.4160 1.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1866 -89.9881 -83.2621 -1.2114 0.9196 -2.3684

JOB |

Energies

Energy Value Units
SCF Done: -864.202093665 Eh
Zero-point correction 0.246201 Eh
Thermal correction to Energy 0.259058 Eh
Thermal correction to Enthalpy 0.260002 Eh
Thermal correction to Gibbs Free Energy 0.204564 Eh
Sum of electronic and zero-point Energies -863.955892 Eh
Sum of electronic and thermal Energies -863.943036 Eh
Sum of electronic and thermal Enthalpies -863.942092 Eh
Sum of electronic and thermal Free Energies -863.997530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9808 1.0577 0.8773 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3235 -84.7722 -88.2995 -0.8657 0.0164 3.8015

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