GENERAL INFO

Title: 000299465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16S
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: -1168.65879370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.9451 -0.0185 1.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1480 -131.3002 -120.0420 -0.0096 -3.2940 0.1019

JOB |

Energies

Energy Value Units
SCF Done: -1168.65879313 Eh
Zero-point correction 0.293339 Eh
Thermal correction to Energy 0.309449 Eh
Thermal correction to Enthalpy 0.310393 Eh
Thermal correction to Gibbs Free Energy 0.247846 Eh
Sum of electronic and zero-point Energies -1168.365454 Eh
Sum of electronic and thermal Energies -1168.349345 Eh
Sum of electronic and thermal Enthalpies -1168.348400 Eh
Sum of electronic and thermal Free Energies -1168.410947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 1.9452 0.0101 1.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1867 -130.9339 -120.0025 -0.0036 -3.3342 -0.0537

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