GENERAL INFO

Title: 000188083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -902.274957130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 1.7612 0.0808 1.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7494 -87.4651 -95.7306 -2.8879 -0.0326 0.0527

JOB |

Energies

Energy Value Units
SCF Done: -902.274959517 Eh
Zero-point correction 0.248739 Eh
Thermal correction to Energy 0.262995 Eh
Thermal correction to Enthalpy 0.263939 Eh
Thermal correction to Gibbs Free Energy 0.208667 Eh
Sum of electronic and zero-point Energies -902.026221 Eh
Sum of electronic and thermal Energies -902.011965 Eh
Sum of electronic and thermal Enthalpies -902.011020 Eh
Sum of electronic and thermal Free Energies -902.066292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2149 1.7521 0.0620 1.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0614 -86.8199 -95.7291 -3.1392 -0.0714 0.0136

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