GENERAL INFO

Title: 000260454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O4S
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: -1286.27758490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2660 4.6644 0.0018 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0919 -103.0333 -128.1995 -43.0245 -0.0199 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -1286.27759555 Eh
Zero-point correction 0.187927 Eh
Thermal correction to Energy 0.205481 Eh
Thermal correction to Enthalpy 0.206425 Eh
Thermal correction to Gibbs Free Energy 0.139754 Eh
Sum of electronic and zero-point Energies -1286.089668 Eh
Sum of electronic and thermal Energies -1286.072115 Eh
Sum of electronic and thermal Enthalpies -1286.071171 Eh
Sum of electronic and thermal Free Energies -1286.137841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3738 -4.6338 0.0005 4.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0528 -100.6781 -128.1997 -39.2651 0.0137 -0.0109

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