GENERAL INFO

Title: 000193722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115828
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: -1273.72140067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2686 0.4459 1.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4519 -135.6959 -115.1430 -0.0008 0.0005 8.0505

JOB |

Energies

Energy Value Units
SCF Done: -1273.72130986 Eh
Zero-point correction 0.242478 Eh
Thermal correction to Energy 0.259314 Eh
Thermal correction to Enthalpy 0.260258 Eh
Thermal correction to Gibbs Free Energy 0.195511 Eh
Sum of electronic and zero-point Energies -1273.478832 Eh
Sum of electronic and thermal Energies -1273.461996 Eh
Sum of electronic and thermal Enthalpies -1273.461052 Eh
Sum of electronic and thermal Free Energies -1273.525798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3437 -0.0028 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4457 -138.7300 -112.3651 0.0000 -0.0002 0.2161

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