GENERAL INFO

Title: 000137647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -974.718920863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 5.8916 -0.0021 5.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5367 -106.5900 -106.3649 0.0428 -0.0125 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -974.718920889 Eh
Zero-point correction 0.196205 Eh
Thermal correction to Energy 0.209349 Eh
Thermal correction to Enthalpy 0.210293 Eh
Thermal correction to Gibbs Free Energy 0.154082 Eh
Sum of electronic and zero-point Energies -974.522716 Eh
Sum of electronic and thermal Energies -974.509572 Eh
Sum of electronic and thermal Enthalpies -974.508628 Eh
Sum of electronic and thermal Free Energies -974.564839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -5.8916 0.0005 5.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5367 -103.4599 -106.3649 0.0224 0.0018 0.0051

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