GENERAL INFO

Title: 000238037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O2S
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: -1024.36793741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7093 5.2938 -1.0399 6.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1056 -102.6433 -88.1208 1.3797 -5.6724 3.4786

JOB |

Energies

Energy Value Units
SCF Done: -1024.36793757 Eh
Zero-point correction 0.210241 Eh
Thermal correction to Energy 0.226017 Eh
Thermal correction to Enthalpy 0.226961 Eh
Thermal correction to Gibbs Free Energy 0.165878 Eh
Sum of electronic and zero-point Energies -1024.157697 Eh
Sum of electronic and thermal Energies -1024.141921 Eh
Sum of electronic and thermal Enthalpies -1024.140976 Eh
Sum of electronic and thermal Free Energies -1024.202059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4594 -4.8348 -2.7429 6.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2349 -99.6777 -92.3071 -2.3451 2.7782 -7.3739

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