GENERAL INFO

Title: 000293022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2S
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: -1083.34554676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2442 -0.4228 0.6221 7.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4142 -100.1946 -102.1557 0.9682 -2.2839 0.2764

JOB |

Energies

Energy Value Units
SCF Done: -1083.34552473 Eh
Zero-point correction 0.211928 Eh
Thermal correction to Energy 0.226982 Eh
Thermal correction to Enthalpy 0.227926 Eh
Thermal correction to Gibbs Free Energy 0.168750 Eh
Sum of electronic and zero-point Energies -1083.133597 Eh
Sum of electronic and thermal Energies -1083.118543 Eh
Sum of electronic and thermal Enthalpies -1083.117599 Eh
Sum of electronic and thermal Free Energies -1083.176775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2753 0.3368 0.0834 7.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6154 -100.3492 -101.4972 0.5139 1.4447 -0.5890

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