GENERAL INFO

Title: 000050959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 S 1
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: -937.957557651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.6595 0.0391 1.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3140 -88.2866 -101.5846 -0.0003 0.0030 0.3378

JOB |

Energies

Energy Value Units
SCF Done: -937.957559014 Eh
Zero-point correction 0.212456 Eh
Thermal correction to Energy 0.225640 Eh
Thermal correction to Enthalpy 0.226584 Eh
Thermal correction to Gibbs Free Energy 0.171754 Eh
Sum of electronic and zero-point Energies -937.745103 Eh
Sum of electronic and thermal Energies -937.731919 Eh
Sum of electronic and thermal Enthalpies -937.730975 Eh
Sum of electronic and thermal Free Energies -937.785805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6599 0.0064 1.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3141 -87.8362 -101.5933 0.0000 0.0062 0.0076

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