GENERAL INFO

Title: 000164552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1089.00671745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 0.7231 0.0000 0.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7710 -98.9131 -124.7444 -4.5977 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1089.00670002 Eh
Zero-point correction 0.217400 Eh
Thermal correction to Energy 0.230051 Eh
Thermal correction to Enthalpy 0.230995 Eh
Thermal correction to Gibbs Free Energy 0.178690 Eh
Sum of electronic and zero-point Energies -1088.789300 Eh
Sum of electronic and thermal Energies -1088.776649 Eh
Sum of electronic and thermal Enthalpies -1088.775705 Eh
Sum of electronic and thermal Free Energies -1088.828010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5416 -0.7014 0.0000 0.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8241 -98.4803 -124.7428 -4.2314 -0.0002 -0.0002

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