GENERAL INFO

Title: 000073239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1121.48430889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8516 -2.1370 -0.0002 2.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3967 -114.0738 -101.7062 -12.6755 -0.0080 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -1121.48432727 Eh
Zero-point correction 0.218078 Eh
Thermal correction to Energy 0.233839 Eh
Thermal correction to Enthalpy 0.234784 Eh
Thermal correction to Gibbs Free Energy 0.173760 Eh
Sum of electronic and zero-point Energies -1121.266249 Eh
Sum of electronic and thermal Energies -1121.250488 Eh
Sum of electronic and thermal Enthalpies -1121.249544 Eh
Sum of electronic and thermal Free Energies -1121.310567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8046 -2.1554 0.0003 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2517 -112.8780 -101.7063 -13.3300 -0.0025 0.0208

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