GENERAL INFO

Title: 000089104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 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: -1068.16618343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 -0.7553 0.0002 0.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5429 -101.2173 -117.8953 -5.5587 0.0015 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1068.16619887 Eh
Zero-point correction 0.219772 Eh
Thermal correction to Energy 0.233624 Eh
Thermal correction to Enthalpy 0.234569 Eh
Thermal correction to Gibbs Free Energy 0.178947 Eh
Sum of electronic and zero-point Energies -1067.946427 Eh
Sum of electronic and thermal Energies -1067.932574 Eh
Sum of electronic and thermal Enthalpies -1067.931630 Eh
Sum of electronic and thermal Free Energies -1067.987252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4428 -0.7771 0.0002 0.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8060 -101.8951 -117.8966 -4.8756 0.0014 0.0007

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