GENERAL INFO

Title: 000097335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -906.729700661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1966 -0.4184 -2.0664 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9353 -73.2403 -72.7224 -0.2493 9.7897 0.3825

JOB |

Energies

Energy Value Units
SCF Done: -906.729684304 Eh
Zero-point correction 0.126931 Eh
Thermal correction to Energy 0.138392 Eh
Thermal correction to Enthalpy 0.139336 Eh
Thermal correction to Gibbs Free Energy 0.086440 Eh
Sum of electronic and zero-point Energies -906.602753 Eh
Sum of electronic and thermal Energies -906.591293 Eh
Sum of electronic and thermal Enthalpies -906.590349 Eh
Sum of electronic and thermal Free Energies -906.643244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1920 -2.0750 -0.3966 3.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5976 -72.4053 -73.1223 -9.9251 -2.6885 1.9502

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