GENERAL INFO

Title: 000055220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1052.11457394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4983 -1.0152 -0.1313 1.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8383 -99.9612 -117.9155 2.7088 -0.5781 1.1629

JOB |

Energies

Energy Value Units
SCF Done: -1052.11456122 Eh
Zero-point correction 0.231933 Eh
Thermal correction to Energy 0.245493 Eh
Thermal correction to Enthalpy 0.246437 Eh
Thermal correction to Gibbs Free Energy 0.192294 Eh
Sum of electronic and zero-point Energies -1051.882628 Eh
Sum of electronic and thermal Energies -1051.869068 Eh
Sum of electronic and thermal Enthalpies -1051.868124 Eh
Sum of electronic and thermal Free Energies -1051.922267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 -0.9655 -0.0275 1.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2358 -99.1790 -117.9987 2.7441 -0.3768 -0.4304

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