GENERAL INFO

Title: 000259626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2S
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: -818.933221499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1437 -1.4286 -2.4074 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0571 -74.5620 -73.2198 -0.6984 -2.7392 1.5289

JOB |

Energies

Energy Value Units
SCF Done: -818.933247068 Eh
Zero-point correction 0.185800 Eh
Thermal correction to Energy 0.197525 Eh
Thermal correction to Enthalpy 0.198469 Eh
Thermal correction to Gibbs Free Energy 0.145928 Eh
Sum of electronic and zero-point Energies -818.747447 Eh
Sum of electronic and thermal Energies -818.735722 Eh
Sum of electronic and thermal Enthalpies -818.734778 Eh
Sum of electronic and thermal Free Energies -818.787319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0137 2.7597 0.7073 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4595 -72.4159 -75.3559 0.5716 1.0120 0.7229

Report data Creative Commons License
This HTML file Creative Commons License