GENERAL INFO

Title: 000214600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2OS
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: -894.066003327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5325 -2.0810 0.8653 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5087 -84.9275 -81.3208 3.3687 2.2709 -0.7376

JOB |

Energies

Energy Value Units
SCF Done: -894.066012416 Eh
Zero-point correction 0.189498 Eh
Thermal correction to Energy 0.202467 Eh
Thermal correction to Enthalpy 0.203411 Eh
Thermal correction to Gibbs Free Energy 0.148166 Eh
Sum of electronic and zero-point Energies -893.876514 Eh
Sum of electronic and thermal Energies -893.863546 Eh
Sum of electronic and thermal Enthalpies -893.862601 Eh
Sum of electronic and thermal Free Energies -893.917846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3926 2.2769 0.5501 2.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1457 -83.6778 -81.7271 4.3154 -2.4116 1.3093

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