GENERAL INFO

Title: 000249308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153428
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: -815.618875227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1844 -1.5427 -0.3733 4.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7534 -64.0323 -67.8862 -7.3177 -0.7072 0.2016

JOB |

Energies

Energy Value Units
SCF Done: -815.618866427 Eh
Zero-point correction 0.135730 Eh
Thermal correction to Energy 0.145883 Eh
Thermal correction to Enthalpy 0.146828 Eh
Thermal correction to Gibbs Free Energy 0.098665 Eh
Sum of electronic and zero-point Energies -815.483137 Eh
Sum of electronic and thermal Energies -815.472983 Eh
Sum of electronic and thermal Enthalpies -815.472039 Eh
Sum of electronic and thermal Free Energies -815.520201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1499 1.6758 0.0034 4.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8181 -63.9562 -67.8978 7.4315 -0.0054 -0.0018

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