GENERAL INFO

Title: 000232688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2S
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: -1197.57949731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6375 -2.8694 0.9903 3.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9737 -115.9200 -120.4012 -14.2517 5.9195 -3.7491

JOB |

Energies

Energy Value Units
SCF Done: -1197.57953540 Eh
Zero-point correction 0.231468 Eh
Thermal correction to Energy 0.248095 Eh
Thermal correction to Enthalpy 0.249039 Eh
Thermal correction to Gibbs Free Energy 0.183804 Eh
Sum of electronic and zero-point Energies -1197.348068 Eh
Sum of electronic and thermal Energies -1197.331440 Eh
Sum of electronic and thermal Enthalpies -1197.330496 Eh
Sum of electronic and thermal Free Energies -1197.395731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5847 3.0630 0.0529 3.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4768 -112.7988 -122.2985 -13.7026 -0.1230 0.2226

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