GENERAL INFO

Title: 000252401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N5O2S
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: -1094.48813774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6692 3.5571 4.0136 5.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5398 -95.8613 -98.0032 8.5465 15.5760 -3.6375

JOB |

Energies

Energy Value Units
SCF Done: -1094.48813128 Eh
Zero-point correction 0.193254 Eh
Thermal correction to Energy 0.209230 Eh
Thermal correction to Enthalpy 0.210174 Eh
Thermal correction to Gibbs Free Energy 0.149323 Eh
Sum of electronic and zero-point Energies -1094.294877 Eh
Sum of electronic and thermal Energies -1094.278901 Eh
Sum of electronic and thermal Enthalpies -1094.277957 Eh
Sum of electronic and thermal Free Energies -1094.338809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7035 -5.2571 -1.0395 5.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7606 -98.8896 -93.2910 17.3366 -1.4902 -1.3548

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