GENERAL INFO

Title: 000257693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2S
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: -906.611006565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1795 -0.4383 -3.8836 5.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8966 -75.9288 -70.3244 0.8825 -9.7965 3.2018

JOB |

Energies

Energy Value Units
SCF Done: -906.610980043 Eh
Zero-point correction 0.125334 Eh
Thermal correction to Energy 0.136438 Eh
Thermal correction to Enthalpy 0.137382 Eh
Thermal correction to Gibbs Free Energy 0.087915 Eh
Sum of electronic and zero-point Energies -906.485646 Eh
Sum of electronic and thermal Energies -906.474542 Eh
Sum of electronic and thermal Enthalpies -906.473598 Eh
Sum of electronic and thermal Free Energies -906.523065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2258 2.7287 -2.7273 5.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1231 -69.0083 -77.2103 -4.4780 7.2697 -3.3011

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