GENERAL INFO

Title: 000254650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2OS
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: -815.577153481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1865 -1.8540 0.7954 2.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7341 -72.1750 -61.1483 2.5555 0.1975 -0.6458

JOB |

Energies

Energy Value Units
SCF Done: -815.577176034 Eh
Zero-point correction 0.135786 Eh
Thermal correction to Energy 0.146164 Eh
Thermal correction to Enthalpy 0.147108 Eh
Thermal correction to Gibbs Free Energy 0.098258 Eh
Sum of electronic and zero-point Energies -815.441390 Eh
Sum of electronic and thermal Energies -815.431012 Eh
Sum of electronic and thermal Enthalpies -815.430068 Eh
Sum of electronic and thermal Free Energies -815.478918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4065 1.5122 0.8804 2.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7024 -71.1203 -61.0714 2.5997 -0.2799 0.4503

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