GENERAL INFO

Title: 000238569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3S2
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: -1272.25000736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2790 0.0007 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9720 -84.4508 -96.2774 -0.0001 0.0005 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1272.25000736 Eh
Zero-point correction 0.204172 Eh
Thermal correction to Energy 0.219497 Eh
Thermal correction to Enthalpy 0.220441 Eh
Thermal correction to Gibbs Free Energy 0.159843 Eh
Sum of electronic and zero-point Energies -1272.045836 Eh
Sum of electronic and thermal Energies -1272.030511 Eh
Sum of electronic and thermal Enthalpies -1272.029567 Eh
Sum of electronic and thermal Free Energies -1272.090165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2790 0.0005 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9720 -83.4105 -96.2774 0.0000 0.0000 0.0014

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