GENERAL INFO

Title: 000234098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12S
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: -1090.19062615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4977 0.1096 0.0000 0.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0314 -104.2427 -123.9057 4.8328 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1090.19062299 Eh
Zero-point correction 0.239099 Eh
Thermal correction to Energy 0.252717 Eh
Thermal correction to Enthalpy 0.253661 Eh
Thermal correction to Gibbs Free Energy 0.198888 Eh
Sum of electronic and zero-point Energies -1089.951524 Eh
Sum of electronic and thermal Energies -1089.937906 Eh
Sum of electronic and thermal Enthalpies -1089.936962 Eh
Sum of electronic and thermal Free Energies -1089.991735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4994 -0.1017 0.0000 0.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0964 -104.0551 -123.9057 4.8371 0.0000 0.0006

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