GENERAL INFO

Title: 000067452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1166.29515759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7521 0.0000 0.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6611 -115.6875 -134.8695 -0.0002 -4.1150 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1166.29515613 Eh
Zero-point correction 0.250778 Eh
Thermal correction to Energy 0.265451 Eh
Thermal correction to Enthalpy 0.266395 Eh
Thermal correction to Gibbs Free Energy 0.209487 Eh
Sum of electronic and zero-point Energies -1166.044378 Eh
Sum of electronic and thermal Energies -1166.029705 Eh
Sum of electronic and thermal Enthalpies -1166.028761 Eh
Sum of electronic and thermal Free Energies -1166.085669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7521 0.0000 0.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5731 -115.4361 -134.9575 0.0000 -3.8004 0.0000

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