GENERAL INFO

Title: 000271657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2OS
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: -895.326471526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 -1.8703 -4.4206 4.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8658 -78.4959 -89.0596 6.3487 7.2486 -1.5192

JOB |

Energies

Energy Value Units
SCF Done: -895.326451475 Eh
Zero-point correction 0.212917 Eh
Thermal correction to Energy 0.226693 Eh
Thermal correction to Enthalpy 0.227637 Eh
Thermal correction to Gibbs Free Energy 0.173457 Eh
Sum of electronic and zero-point Energies -895.113535 Eh
Sum of electronic and thermal Energies -895.099759 Eh
Sum of electronic and thermal Enthalpies -895.098815 Eh
Sum of electronic and thermal Free Energies -895.152994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6429 -2.1235 -4.1824 4.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9759 -79.0258 -91.5750 6.3800 4.2533 -3.4329

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