GENERAL INFO

Title: 000260831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5O4S
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: -1436.27037107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4297 -9.0537 1.0929 12.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3678 -138.1156 -141.5770 -31.8810 32.2689 -1.9941

JOB |

Energies

Energy Value Units
SCF Done: -1436.27038880 Eh
Zero-point correction 0.253436 Eh
Thermal correction to Energy 0.274318 Eh
Thermal correction to Enthalpy 0.275262 Eh
Thermal correction to Gibbs Free Energy 0.202282 Eh
Sum of electronic and zero-point Energies -1436.016953 Eh
Sum of electronic and thermal Energies -1435.996071 Eh
Sum of electronic and thermal Enthalpies -1435.995127 Eh
Sum of electronic and thermal Free Energies -1436.068106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5482 -9.0045 0.2733 12.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1803 -139.4364 -140.2162 39.5098 26.0283 2.5252

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