GENERAL INFO

Title: 000274142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170100
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: -1024.37219518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8104 -2.2098 3.1713 7.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1839 -86.2540 -93.8785 -0.7338 14.4685 3.8278

JOB |

Energies

Energy Value Units
SCF Done: -1024.37216431 Eh
Zero-point correction 0.209743 Eh
Thermal correction to Energy 0.225670 Eh
Thermal correction to Enthalpy 0.226614 Eh
Thermal correction to Gibbs Free Energy 0.165949 Eh
Sum of electronic and zero-point Energies -1024.162421 Eh
Sum of electronic and thermal Energies -1024.146494 Eh
Sum of electronic and thermal Enthalpies -1024.145550 Eh
Sum of electronic and thermal Free Energies -1024.206216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6164 1.7207 3.8203 7.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0793 -85.2933 -96.8415 1.9247 -13.4227 -2.7184

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