GENERAL INFO

Title: 000054927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 1 S 2
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: -1388.95548836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1627 -2.6124 4.9238 7.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2162 -105.6266 -109.1966 -9.1287 7.9564 3.2363

JOB |

Energies

Energy Value Units
SCF Done: -1388.95538851 Eh
Zero-point correction 0.278636 Eh
Thermal correction to Energy 0.298182 Eh
Thermal correction to Enthalpy 0.299126 Eh
Thermal correction to Gibbs Free Energy 0.228362 Eh
Sum of electronic and zero-point Energies -1388.676753 Eh
Sum of electronic and thermal Energies -1388.657206 Eh
Sum of electronic and thermal Enthalpies -1388.656262 Eh
Sum of electronic and thermal Free Energies -1388.727027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9928 3.9467 4.1491 7.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4738 -108.4801 -108.0924 -10.0966 -5.7074 -4.1860

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