GENERAL INFO

Title: 000205932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2S
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: -859.378828612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3772 -1.9304 0.4011 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2571 -79.8829 -85.3505 -4.0786 -5.7886 0.4460

JOB |

Energies

Energy Value Units
SCF Done: -859.378856265 Eh
Zero-point correction 0.243267 Eh
Thermal correction to Energy 0.253998 Eh
Thermal correction to Enthalpy 0.254942 Eh
Thermal correction to Gibbs Free Energy 0.207054 Eh
Sum of electronic and zero-point Energies -859.135589 Eh
Sum of electronic and thermal Energies -859.124858 Eh
Sum of electronic and thermal Enthalpies -859.123914 Eh
Sum of electronic and thermal Free Energies -859.171802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 1.9344 0.4633 2.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8071 -78.9743 -85.3888 -4.2030 5.6857 -0.5097

Report data Creative Commons License
This HTML file Creative Commons License