GENERAL INFO

Title: 000060453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4 O 3 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: -1075.19543344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6888 -5.3057 -2.2717 6.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2058 -77.2210 -88.7709 -22.2677 -3.2386 0.6413

JOB |

Energies

Energy Value Units
SCF Done: -1075.19537253 Eh
Zero-point correction 0.153343 Eh
Thermal correction to Energy 0.166759 Eh
Thermal correction to Enthalpy 0.167703 Eh
Thermal correction to Gibbs Free Energy 0.111771 Eh
Sum of electronic and zero-point Energies -1075.042030 Eh
Sum of electronic and thermal Energies -1075.028614 Eh
Sum of electronic and thermal Enthalpies -1075.027670 Eh
Sum of electronic and thermal Free Energies -1075.083602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7186 -5.1664 -0.1504 6.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2533 -90.2617 -87.3748 -27.5354 3.8521 -2.0268

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