GENERAL INFO

Title: 000153807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 2 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: -945.944598604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6040 6.5205 -0.0016 6.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0285 -79.4533 -77.6778 -12.0677 0.0018 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -945.944590064 Eh
Zero-point correction 0.154910 Eh
Thermal correction to Energy 0.167655 Eh
Thermal correction to Enthalpy 0.168599 Eh
Thermal correction to Gibbs Free Energy 0.114795 Eh
Sum of electronic and zero-point Energies -945.789680 Eh
Sum of electronic and thermal Energies -945.776935 Eh
Sum of electronic and thermal Enthalpies -945.775991 Eh
Sum of electronic and thermal Free Energies -945.829795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1728 -6.5462 0.0016 6.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5710 -80.1679 -77.6773 12.6689 -0.0016 0.0052

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