GENERAL INFO

Title: 000044266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1129.42964811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1882 1.8464 -0.5919 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9645 -117.8710 -130.7536 -4.5906 0.5688 6.0915

JOB |

Energies

Energy Value Units
SCF Done: -1129.42959278 Eh
Zero-point correction 0.264190 Eh
Thermal correction to Energy 0.279892 Eh
Thermal correction to Enthalpy 0.280836 Eh
Thermal correction to Gibbs Free Energy 0.220461 Eh
Sum of electronic and zero-point Energies -1129.165402 Eh
Sum of electronic and thermal Energies -1129.149701 Eh
Sum of electronic and thermal Enthalpies -1129.148756 Eh
Sum of electronic and thermal Free Energies -1129.209132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -1.8362 -0.4951 1.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1445 -116.2996 -130.0388 -5.7109 -1.3278 -6.3197

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