GENERAL INFO

Title: 000248341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2S
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: -1121.48166139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1382 0.3426 -0.1658 1.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8466 -110.5456 -107.8445 -14.9818 -0.7062 -0.2916

JOB |

Energies

Energy Value Units
SCF Done: -1121.48165966 Eh
Zero-point correction 0.218079 Eh
Thermal correction to Energy 0.234237 Eh
Thermal correction to Enthalpy 0.235181 Eh
Thermal correction to Gibbs Free Energy 0.171353 Eh
Sum of electronic and zero-point Energies -1121.263581 Eh
Sum of electronic and thermal Energies -1121.247422 Eh
Sum of electronic and thermal Enthalpies -1121.246478 Eh
Sum of electronic and thermal Free Energies -1121.310307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1376 -0.3566 0.1392 1.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1289 -110.9179 -107.9074 14.7878 0.0503 -0.5669

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