GENERAL INFO

Title: 000276403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O4S
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: -1093.76583343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8129 9.2481 -1.8801 15.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2193 -80.4742 -95.8479 13.0559 -0.6592 -2.4549

JOB |

Energies

Energy Value Units
SCF Done: -1093.76586130 Eh
Zero-point correction 0.119184 Eh
Thermal correction to Energy 0.131151 Eh
Thermal correction to Enthalpy 0.132095 Eh
Thermal correction to Gibbs Free Energy 0.080984 Eh
Sum of electronic and zero-point Energies -1093.646677 Eh
Sum of electronic and thermal Energies -1093.634711 Eh
Sum of electronic and thermal Enthalpies -1093.633766 Eh
Sum of electronic and thermal Free Energies -1093.684878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7947 9.4557 -0.2652 15.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0067 -81.4690 -96.1885 -15.3714 0.2886 0.4800

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