GENERAL INFO

Title: 000052769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1237.77741302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1608 -0.3117 1.2226 6.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8503 -120.7586 -122.0935 -11.3939 7.6993 2.4707

JOB |

Energies

Energy Value Units
SCF Done: -1237.77746497 Eh
Zero-point correction 0.265657 Eh
Thermal correction to Energy 0.284075 Eh
Thermal correction to Enthalpy 0.285020 Eh
Thermal correction to Gibbs Free Energy 0.211852 Eh
Sum of electronic and zero-point Energies -1237.511808 Eh
Sum of electronic and thermal Energies -1237.493390 Eh
Sum of electronic and thermal Enthalpies -1237.492445 Eh
Sum of electronic and thermal Free Energies -1237.565613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0903 -0.5802 1.4549 6.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2612 -118.3712 -122.9754 -4.7627 -10.3509 -1.4782

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