GENERAL INFO

Title: 000222080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2S
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: -946.068166657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5971 -1.6305 1.5420 2.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9461 -87.0546 -74.4883 2.6203 2.7914 4.2034

JOB |

Energies

Energy Value Units
SCF Done: -946.068158260 Eh
Zero-point correction 0.157446 Eh
Thermal correction to Energy 0.170032 Eh
Thermal correction to Enthalpy 0.170977 Eh
Thermal correction to Gibbs Free Energy 0.118399 Eh
Sum of electronic and zero-point Energies -945.910712 Eh
Sum of electronic and thermal Energies -945.898126 Eh
Sum of electronic and thermal Enthalpies -945.897182 Eh
Sum of electronic and thermal Free Energies -945.949760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2221 1.6825 1.5852 2.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3723 -87.7494 -74.4191 1.8316 -3.0131 -3.8394

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