GENERAL INFO

Title: 000277162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O4S
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: -1135.41555527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0657 6.6870 -0.0368 6.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2318 -107.5809 -101.7792 -10.0269 0.0720 0.0685

JOB |

Energies

Energy Value Units
SCF Done: -1135.41555539 Eh
Zero-point correction 0.189405 Eh
Thermal correction to Energy 0.205140 Eh
Thermal correction to Enthalpy 0.206085 Eh
Thermal correction to Gibbs Free Energy 0.144441 Eh
Sum of electronic and zero-point Energies -1135.226151 Eh
Sum of electronic and thermal Energies -1135.210415 Eh
Sum of electronic and thermal Enthalpies -1135.209471 Eh
Sum of electronic and thermal Free Energies -1135.271114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0616 -6.6877 0.0014 6.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6152 -106.6730 -101.7786 -8.9408 -0.0291 -0.0109

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