GENERAL INFO

Title: 000032486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -1169.92855240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1514 1.9028 -0.0080 8.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3812 -98.5437 -98.7279 -19.9990 -0.0111 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1169.92854865 Eh
Zero-point correction 0.129409 Eh
Thermal correction to Energy 0.143509 Eh
Thermal correction to Enthalpy 0.144453 Eh
Thermal correction to Gibbs Free Energy 0.085239 Eh
Sum of electronic and zero-point Energies -1169.799140 Eh
Sum of electronic and thermal Energies -1169.785040 Eh
Sum of electronic and thermal Enthalpies -1169.784096 Eh
Sum of electronic and thermal Free Energies -1169.843309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2347 1.5023 0.0080 8.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3382 -101.0139 -98.7278 18.3714 -0.0120 -0.0069

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