GENERAL INFO

Title: 000225271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16S
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: -1130.58660242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1086 -1.1205 0.9772 1.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1665 -115.2501 -120.1150 0.1345 -1.1638 2.1494

JOB |

Energies

Energy Value Units
SCF Done: -1130.58659809 Eh
Zero-point correction 0.286258 Eh
Thermal correction to Energy 0.303346 Eh
Thermal correction to Enthalpy 0.304291 Eh
Thermal correction to Gibbs Free Energy 0.237897 Eh
Sum of electronic and zero-point Energies -1130.300340 Eh
Sum of electronic and thermal Energies -1130.283252 Eh
Sum of electronic and thermal Enthalpies -1130.282308 Eh
Sum of electronic and thermal Free Energies -1130.348701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 0.9132 1.1192 1.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2289 -114.6205 -120.4751 0.0734 1.5635 -0.9503

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