GENERAL INFO

Title: 000226982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O4S
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: -1363.61951267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9128 -0.5410 -1.9268 5.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2769 -149.4154 -127.9229 10.4362 4.9043 -13.2012

JOB |

Energies

Energy Value Units
SCF Done: -1363.61945851 Eh
Zero-point correction 0.221773 Eh
Thermal correction to Energy 0.241372 Eh
Thermal correction to Enthalpy 0.242316 Eh
Thermal correction to Gibbs Free Energy 0.169237 Eh
Sum of electronic and zero-point Energies -1363.397685 Eh
Sum of electronic and thermal Energies -1363.378086 Eh
Sum of electronic and thermal Enthalpies -1363.377142 Eh
Sum of electronic and thermal Free Energies -1363.450221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9207 -0.5762 -1.8960 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7819 -146.0831 -130.4071 11.5134 6.4964 -14.3986

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