GENERAL INFO

Title: 000159298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 3 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: -1113.25231356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4693 -2.8251 -0.6862 8.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7103 -98.4600 -92.3946 -24.1991 -0.7360 -0.3259

JOB |

Energies

Energy Value Units
SCF Done: -1113.25230898 Eh
Zero-point correction 0.159780 Eh
Thermal correction to Energy 0.174045 Eh
Thermal correction to Enthalpy 0.174989 Eh
Thermal correction to Gibbs Free Energy 0.117070 Eh
Sum of electronic and zero-point Energies -1113.092529 Eh
Sum of electronic and thermal Energies -1113.078264 Eh
Sum of electronic and thermal Enthalpies -1113.077320 Eh
Sum of electronic and thermal Free Energies -1113.135239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4993 -2.7278 0.7080 8.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3299 -99.6044 -92.3342 23.2581 -1.4739 0.3830

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