GENERAL INFO

Title: 000141175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 S 1
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: -899.808556070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6431 0.0000 0.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5904 -90.3657 -85.1828 0.0000 -0.7538 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -899.808302228 Eh
Zero-point correction 0.290365 Eh
Thermal correction to Energy 0.302661 Eh
Thermal correction to Enthalpy 0.303605 Eh
Thermal correction to Gibbs Free Energy 0.250878 Eh
Sum of electronic and zero-point Energies -899.517937 Eh
Sum of electronic and thermal Energies -899.505642 Eh
Sum of electronic and thermal Enthalpies -899.504697 Eh
Sum of electronic and thermal Free Energies -899.557425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6432 0.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4714 -85.3061 -90.2308 0.0045 0.0000 0.0000

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