GENERAL INFO

Title: 000039510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1273.74679602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5706 -3.6996 -0.0771 4.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8408 -107.1879 -133.2565 20.1471 -0.0373 0.6827

JOB |

Energies

Energy Value Units
SCF Done: -1273.74679442 Eh
Zero-point correction 0.242162 Eh
Thermal correction to Energy 0.259698 Eh
Thermal correction to Enthalpy 0.260642 Eh
Thermal correction to Gibbs Free Energy 0.195375 Eh
Sum of electronic and zero-point Energies -1273.504632 Eh
Sum of electronic and thermal Energies -1273.487096 Eh
Sum of electronic and thermal Enthalpies -1273.486152 Eh
Sum of electronic and thermal Free Energies -1273.551419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5842 3.6946 -0.0078 4.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6653 -106.7225 -133.2676 -20.5138 0.1119 -0.0015

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