GENERAL INFO

Title: 000270719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O2S
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: -1038.11229336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9548 -0.1960 1.5331 5.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4393 -86.8254 -98.4291 -1.1208 -21.9658 -0.1255

JOB |

Energies

Energy Value Units
SCF Done: -1038.11229373 Eh
Zero-point correction 0.153511 Eh
Thermal correction to Energy 0.167117 Eh
Thermal correction to Enthalpy 0.168061 Eh
Thermal correction to Gibbs Free Energy 0.111884 Eh
Sum of electronic and zero-point Energies -1037.958782 Eh
Sum of electronic and thermal Energies -1037.945177 Eh
Sum of electronic and thermal Enthalpies -1037.944233 Eh
Sum of electronic and thermal Free Energies -1038.000410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9713 1.4908 -0.0420 5.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8675 -96.6116 -86.6846 -19.4094 0.8252 1.4234

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