GENERAL INFO

Title: 000240844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148351
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: -859.367326546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1482 0.0630 -2.5829 2.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1873 -80.0096 -80.7751 8.2815 -9.2018 2.1036

JOB |

Energies

Energy Value Units
SCF Done: -859.367355362 Eh
Zero-point correction 0.237892 Eh
Thermal correction to Energy 0.251950 Eh
Thermal correction to Enthalpy 0.252894 Eh
Thermal correction to Gibbs Free Energy 0.194657 Eh
Sum of electronic and zero-point Energies -859.129463 Eh
Sum of electronic and thermal Energies -859.115405 Eh
Sum of electronic and thermal Enthalpies -859.114461 Eh
Sum of electronic and thermal Free Energies -859.172698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 2.5594 0.3773 2.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2524 -79.8978 -81.0451 8.1345 9.3531 -2.5135

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