GENERAL INFO

Title: 000200771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 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: -1198.57241863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0436 -0.8771 0.8786 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9859 -115.4266 -122.9848 8.1812 4.9060 -2.7167

JOB |

Energies

Energy Value Units
SCF Done: -1198.57243396 Eh
Zero-point correction 0.240397 Eh
Thermal correction to Energy 0.255957 Eh
Thermal correction to Enthalpy 0.256902 Eh
Thermal correction to Gibbs Free Energy 0.196601 Eh
Sum of electronic and zero-point Energies -1198.332037 Eh
Sum of electronic and thermal Energies -1198.316477 Eh
Sum of electronic and thermal Enthalpies -1198.315532 Eh
Sum of electronic and thermal Free Energies -1198.375833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9909 -0.9945 -0.8742 2.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8152 -115.7493 -122.9808 -7.9106 5.0406 2.7988

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