GENERAL INFO

Title: 000214661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127863
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: -1037.93438962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4897 -0.7563 -3.8197 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8001 -94.6330 -85.1372 -2.9080 3.7400 -2.2373

JOB |

Energies

Energy Value Units
SCF Done: -1037.93439305 Eh
Zero-point correction 0.148479 Eh
Thermal correction to Energy 0.163671 Eh
Thermal correction to Enthalpy 0.164615 Eh
Thermal correction to Gibbs Free Energy 0.103345 Eh
Sum of electronic and zero-point Energies -1037.785914 Eh
Sum of electronic and thermal Energies -1037.770722 Eh
Sum of electronic and thermal Enthalpies -1037.769778 Eh
Sum of electronic and thermal Free Energies -1037.831048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9693 -1.8922 -2.2639 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3015 -92.9264 -86.6377 -3.3883 -0.8613 5.4854

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