GENERAL INFO

Title: 000253238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158439
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: -1090.17240926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2268 0.7009 -0.5053 0.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5193 -110.2717 -118.5363 0.1072 -0.5033 -12.0555

JOB |

Energies

Energy Value Units
SCF Done: -1090.17239275 Eh
Zero-point correction 0.237772 Eh
Thermal correction to Energy 0.251970 Eh
Thermal correction to Enthalpy 0.252914 Eh
Thermal correction to Gibbs Free Energy 0.195025 Eh
Sum of electronic and zero-point Energies -1089.934621 Eh
Sum of electronic and thermal Energies -1089.920423 Eh
Sum of electronic and thermal Enthalpies -1089.919479 Eh
Sum of electronic and thermal Free Energies -1089.977368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2341 0.8619 0.0081 0.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4753 -101.4079 -127.1532 -0.3073 -0.0273 -0.0196

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