GENERAL INFO

Title: 000155356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -863.021654014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 1.9489 0.0039 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2905 -80.3780 -89.6086 -2.8831 0.0078 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -863.021582713 Eh
Zero-point correction 0.221072 Eh
Thermal correction to Energy 0.233887 Eh
Thermal correction to Enthalpy 0.234831 Eh
Thermal correction to Gibbs Free Energy 0.181770 Eh
Sum of electronic and zero-point Energies -862.800511 Eh
Sum of electronic and thermal Energies -862.787696 Eh
Sum of electronic and thermal Enthalpies -862.786752 Eh
Sum of electronic and thermal Free Energies -862.839813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1077 1.9476 0.0037 1.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8419 -79.6008 -89.6084 -3.0707 0.0049 0.0019

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