GENERAL INFO

Title: 000003769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 4 S 1
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: -1134.25482995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0253 0.9679 -5.9165 6.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8772 -95.1354 -102.6188 0.4759 11.3350 6.7489

JOB |

Energies

Energy Value Units
SCF Done: -1134.25480144 Eh
Zero-point correction 0.162326 Eh
Thermal correction to Energy 0.177212 Eh
Thermal correction to Enthalpy 0.178157 Eh
Thermal correction to Gibbs Free Energy 0.118830 Eh
Sum of electronic and zero-point Energies -1134.092475 Eh
Sum of electronic and thermal Energies -1134.077589 Eh
Sum of electronic and thermal Enthalpies -1134.076645 Eh
Sum of electronic and thermal Free Energies -1134.135972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4684 6.5326 0.5132 6.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8850 -95.0219 -93.8025 -10.7406 1.4414 -2.9521

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