GENERAL INFO

Title: 000291711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181669
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: -1121.32072042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6024 -6.0019 3.0149 6.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0811 -116.7402 -98.2822 2.9095 -11.3398 3.3427

JOB |

Energies

Energy Value Units
SCF Done: -1121.32063667 Eh
Zero-point correction 0.217170 Eh
Thermal correction to Energy 0.233055 Eh
Thermal correction to Enthalpy 0.233999 Eh
Thermal correction to Gibbs Free Energy 0.171393 Eh
Sum of electronic and zero-point Energies -1121.103467 Eh
Sum of electronic and thermal Energies -1121.087582 Eh
Sum of electronic and thermal Enthalpies -1121.086637 Eh
Sum of electronic and thermal Free Energies -1121.149244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8774 5.8877 -3.1698 6.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8901 -114.5295 -101.0038 -2.0706 10.8007 3.7709

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