GENERAL INFO

Title: 000052736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 1 S 2
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: -1596.45941291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 4.7715 0.0008 4.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1732 -145.1474 -134.5597 0.0059 -7.7110 -0.0179

JOB |

Energies

Energy Value Units
SCF Done: -1596.45939646 Eh
Zero-point correction 0.235107 Eh
Thermal correction to Energy 0.255697 Eh
Thermal correction to Enthalpy 0.256642 Eh
Thermal correction to Gibbs Free Energy 0.179472 Eh
Sum of electronic and zero-point Energies -1596.224289 Eh
Sum of electronic and thermal Energies -1596.203699 Eh
Sum of electronic and thermal Enthalpies -1596.202755 Eh
Sum of electronic and thermal Free Energies -1596.279924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 4.7715 -0.0014 4.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5426 -143.9234 -134.1936 -0.0026 -5.0780 -0.0135

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