GENERAL INFO

Title: 000074895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -1016.46708345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9139 5.4547 -0.0229 6.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0677 -67.9912 -74.6029 10.4460 0.0305 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -1016.46708386 Eh
Zero-point correction 0.084924 Eh
Thermal correction to Energy 0.095525 Eh
Thermal correction to Enthalpy 0.096470 Eh
Thermal correction to Gibbs Free Energy 0.047962 Eh
Sum of electronic and zero-point Energies -1016.382159 Eh
Sum of electronic and thermal Energies -1016.371558 Eh
Sum of electronic and thermal Enthalpies -1016.370614 Eh
Sum of electronic and thermal Free Energies -1016.419122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8981 5.4631 -0.0210 6.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7562 -69.7762 -74.6028 10.2109 0.0322 0.0224

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