GENERAL INFO

Title: 000295848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2OS
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: -853.645992107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5822 1.4766 -0.6235 3.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0325 -70.6434 -71.5566 -8.3184 0.6471 2.0684

JOB |

Energies

Energy Value Units
SCF Done: -853.646010968 Eh
Zero-point correction 0.140464 Eh
Thermal correction to Energy 0.151315 Eh
Thermal correction to Enthalpy 0.152259 Eh
Thermal correction to Gibbs Free Energy 0.102114 Eh
Sum of electronic and zero-point Energies -853.505547 Eh
Sum of electronic and thermal Energies -853.494696 Eh
Sum of electronic and thermal Enthalpies -853.493752 Eh
Sum of electronic and thermal Free Energies -853.543897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6158 1.4563 -0.4540 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2814 -69.9911 -71.8940 -8.1566 1.4285 1.2137

Report data Creative Commons License
This HTML file Creative Commons License