GENERAL INFO

Title: 000289134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12OS
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: -975.028600857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3114 0.2562 0.4669 1.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0782 -91.9446 -98.7108 -1.7960 -3.6291 3.0546

JOB |

Energies

Energy Value Units
SCF Done: -975.028602942 Eh
Zero-point correction 0.213339 Eh
Thermal correction to Energy 0.225719 Eh
Thermal correction to Enthalpy 0.226664 Eh
Thermal correction to Gibbs Free Energy 0.174870 Eh
Sum of electronic and zero-point Energies -974.815264 Eh
Sum of electronic and thermal Energies -974.802883 Eh
Sum of electronic and thermal Enthalpies -974.801939 Eh
Sum of electronic and thermal Free Energies -974.853733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3211 -0.1842 -0.4741 1.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3192 -91.4965 -98.9668 2.2266 3.0666 3.0434

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