GENERAL INFO

Title: 000239872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12OS
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: -860.840743714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3911 0.9348 -1.1515 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0369 -80.4931 -83.5101 7.0961 -6.0007 -0.1458

JOB |

Energies

Energy Value Units
SCF Done: -860.840743042 Eh
Zero-point correction 0.191268 Eh
Thermal correction to Energy 0.204096 Eh
Thermal correction to Enthalpy 0.205040 Eh
Thermal correction to Gibbs Free Energy 0.149197 Eh
Sum of electronic and zero-point Energies -860.649475 Eh
Sum of electronic and thermal Energies -860.636647 Eh
Sum of electronic and thermal Enthalpies -860.635703 Eh
Sum of electronic and thermal Free Energies -860.691546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2667 -1.5545 0.3361 2.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9089 -80.7431 -82.2117 -10.2524 1.3605 0.6926

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