GENERAL INFO

Title: 000226971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143573
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: -945.864996411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4715 2.5331 -3.3998 6.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3380 -74.5535 -88.4020 3.9781 -8.3725 -1.5534

JOB |

Energies

Energy Value Units
SCF Done: -945.864993899 Eh
Zero-point correction 0.153858 Eh
Thermal correction to Energy 0.167188 Eh
Thermal correction to Enthalpy 0.168132 Eh
Thermal correction to Gibbs Free Energy 0.112929 Eh
Sum of electronic and zero-point Energies -945.711136 Eh
Sum of electronic and thermal Energies -945.697806 Eh
Sum of electronic and thermal Enthalpies -945.696862 Eh
Sum of electronic and thermal Free Energies -945.752065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3486 -3.5156 2.5888 6.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7442 -73.9471 -89.0517 -5.6972 2.5141 4.4093

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