GENERAL INFO

Title: 000153459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 5 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: -1279.21617626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4208 -2.2931 4.2106 5.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6603 -113.4117 -104.2355 -1.1090 0.7739 0.2474

JOB |

Energies

Energy Value Units
SCF Done: -1279.21617023 Eh
Zero-point correction 0.140270 Eh
Thermal correction to Energy 0.155572 Eh
Thermal correction to Enthalpy 0.156516 Eh
Thermal correction to Gibbs Free Energy 0.094589 Eh
Sum of electronic and zero-point Energies -1279.075901 Eh
Sum of electronic and thermal Energies -1279.060598 Eh
Sum of electronic and thermal Enthalpies -1279.059654 Eh
Sum of electronic and thermal Free Energies -1279.121581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2262 -4.6013 -1.6498 5.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2854 -110.7772 -107.8856 -0.3338 -0.2318 4.3253

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