GENERAL INFO

Title: 000013255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -899.862788951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4976 0.0000 -1.7077 1.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2939 -78.9721 -97.5820 -0.0004 -4.2609 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -899.862789030 Eh
Zero-point correction 0.206711 Eh
Thermal correction to Energy 0.219229 Eh
Thermal correction to Enthalpy 0.220174 Eh
Thermal correction to Gibbs Free Energy 0.163307 Eh
Sum of electronic and zero-point Energies -899.656078 Eh
Sum of electronic and thermal Energies -899.643560 Eh
Sum of electronic and thermal Enthalpies -899.642616 Eh
Sum of electronic and thermal Free Energies -899.699482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5028 0.0000 -1.7062 1.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2986 -78.9721 -97.3572 -0.0003 4.1757 0.0004

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