GENERAL INFO

Title: 000103069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -1419.09104493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7021 -3.0324 -3.4405 5.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4617 -110.5716 -143.2793 35.7048 -6.7769 -10.2197

JOB |

Energies

Energy Value Units
SCF Done: -1419.09105058 Eh
Zero-point correction 0.242764 Eh
Thermal correction to Energy 0.263109 Eh
Thermal correction to Enthalpy 0.264053 Eh
Thermal correction to Gibbs Free Energy 0.193482 Eh
Sum of electronic and zero-point Energies -1418.848287 Eh
Sum of electronic and thermal Energies -1418.827942 Eh
Sum of electronic and thermal Enthalpies -1418.826998 Eh
Sum of electronic and thermal Free Energies -1418.897568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 3.1024 -3.4995 5.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7351 -107.9403 -143.4392 33.8516 7.6308 9.2808

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