GENERAL INFO

Title: 000267957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2S
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: -1137.38835956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -2.7284 -1.4884 3.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9855 -122.9108 -104.0796 -13.0687 6.4881 -0.3797

JOB |

Energies

Energy Value Units
SCF Done: -1137.38829926 Eh
Zero-point correction 0.205556 Eh
Thermal correction to Energy 0.221386 Eh
Thermal correction to Enthalpy 0.222330 Eh
Thermal correction to Gibbs Free Energy 0.159574 Eh
Sum of electronic and zero-point Energies -1137.182743 Eh
Sum of electronic and thermal Energies -1137.166913 Eh
Sum of electronic and thermal Enthalpies -1137.165969 Eh
Sum of electronic and thermal Free Energies -1137.228726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5362 -2.8711 1.0805 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6244 -120.8321 -105.9446 15.2336 6.7566 -3.2510

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