GENERAL INFO

Title: 000170950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 2 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: -1311.80996046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0273 2.9526 -0.0102 4.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5879 -125.7146 -137.1155 -4.9395 -0.0638 -0.0226

JOB |

Energies

Energy Value Units
SCF Done: -1311.81003478 Eh
Zero-point correction 0.249908 Eh
Thermal correction to Energy 0.266865 Eh
Thermal correction to Enthalpy 0.267810 Eh
Thermal correction to Gibbs Free Energy 0.205089 Eh
Sum of electronic and zero-point Energies -1311.560127 Eh
Sum of electronic and thermal Energies -1311.543169 Eh
Sum of electronic and thermal Enthalpies -1311.542225 Eh
Sum of electronic and thermal Free Energies -1311.604946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8093 -3.1601 -0.0132 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6703 -124.8503 -137.1177 -4.4705 0.0606 0.0315

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