GENERAL INFO

Title: 000139633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74295
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: -899.865686330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3688 -1.7928 -1.0001 2.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7742 -87.4987 -88.6976 -3.3649 3.6792 -0.0177

JOB |

Energies

Energy Value Units
SCF Done: -899.865740948 Eh
Zero-point correction 0.205749 Eh
Thermal correction to Energy 0.218639 Eh
Thermal correction to Enthalpy 0.219583 Eh
Thermal correction to Gibbs Free Energy 0.163609 Eh
Sum of electronic and zero-point Energies -899.659992 Eh
Sum of electronic and thermal Energies -899.647102 Eh
Sum of electronic and thermal Enthalpies -899.646157 Eh
Sum of electronic and thermal Free Energies -899.702132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3849 2.0270 0.3057 2.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3910 -87.2362 -88.8959 1.8786 -4.1418 -0.1804

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