GENERAL INFO

Title: 000237007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O2S
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: -1191.53381477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1234 -0.9039 2.7148 7.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8473 -105.6761 -111.8385 21.2120 15.2869 0.3309

JOB |

Energies

Energy Value Units
SCF Done: -1191.53386539 Eh
Zero-point correction 0.201441 Eh
Thermal correction to Energy 0.217471 Eh
Thermal correction to Enthalpy 0.218416 Eh
Thermal correction to Gibbs Free Energy 0.154612 Eh
Sum of electronic and zero-point Energies -1191.332424 Eh
Sum of electronic and thermal Energies -1191.316394 Eh
Sum of electronic and thermal Enthalpies -1191.315450 Eh
Sum of electronic and thermal Free Energies -1191.379253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1976 2.5060 -0.9179 7.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6910 -110.9590 -106.8355 -16.7565 -19.8160 0.8683

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