GENERAL INFO

Title: 000232029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12S
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: -785.673371149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1912 -1.2678 -1.2658 2.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8566 -70.6482 -76.6319 -1.7480 -0.8205 -4.3925

JOB |

Energies

Energy Value Units
SCF Done: -785.673352071 Eh
Zero-point correction 0.186247 Eh
Thermal correction to Energy 0.197470 Eh
Thermal correction to Enthalpy 0.198415 Eh
Thermal correction to Gibbs Free Energy 0.146734 Eh
Sum of electronic and zero-point Energies -785.487105 Eh
Sum of electronic and thermal Energies -785.475882 Eh
Sum of electronic and thermal Enthalpies -785.474938 Eh
Sum of electronic and thermal Free Energies -785.526618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2364 -1.2309 1.2586 2.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5215 -70.2824 -76.6682 1.6431 -0.8826 4.1949

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