GENERAL INFO

Title: 000010867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -939.116882218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0000 -1.4707 1.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7883 -85.9976 -97.6863 0.0014 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -939.116882219 Eh
Zero-point correction 0.234625 Eh
Thermal correction to Energy 0.248579 Eh
Thermal correction to Enthalpy 0.249523 Eh
Thermal correction to Gibbs Free Energy 0.186147 Eh
Sum of electronic and zero-point Energies -938.882257 Eh
Sum of electronic and thermal Energies -938.868304 Eh
Sum of electronic and thermal Enthalpies -938.867359 Eh
Sum of electronic and thermal Free Energies -938.930735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0000 1.4707 1.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7883 -85.9976 -97.7566 -0.0014 0.0004 -0.0005

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