GENERAL INFO

Title: 000291319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12S
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: -1014.04132880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8405 1.0427 1.3424 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5335 -100.8745 -102.6173 -2.4272 6.5805 -4.2559

JOB |

Energies

Energy Value Units
SCF Done: -1014.04134746 Eh
Zero-point correction 0.225159 Eh
Thermal correction to Energy 0.238705 Eh
Thermal correction to Enthalpy 0.239649 Eh
Thermal correction to Gibbs Free Energy 0.182972 Eh
Sum of electronic and zero-point Energies -1013.816189 Eh
Sum of electronic and thermal Energies -1013.802643 Eh
Sum of electronic and thermal Enthalpies -1013.801699 Eh
Sum of electronic and thermal Free Energies -1013.858376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 0.8755 1.4114 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9730 -99.7412 -104.7504 -3.1353 5.5704 -2.8699

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