GENERAL INFO

Title: 000201711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1226.45360075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3772 2.1997 0.0408 4.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8726 -104.4296 -101.6305 -0.7044 0.4006 -0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1226.45359754 Eh
Zero-point correction 0.168581 Eh
Thermal correction to Energy 0.183782 Eh
Thermal correction to Enthalpy 0.184726 Eh
Thermal correction to Gibbs Free Energy 0.124425 Eh
Sum of electronic and zero-point Energies -1226.285017 Eh
Sum of electronic and thermal Energies -1226.269816 Eh
Sum of electronic and thermal Enthalpies -1226.268872 Eh
Sum of electronic and thermal Free Energies -1226.329172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3338 -2.2845 -0.0016 4.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0517 -104.8126 -101.6271 -0.3330 0.0024 0.0000

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