GENERAL INFO

Title: 000285501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N3O2S
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: -1065.99027461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1443 5.5297 0.4657 5.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9893 -107.6782 -102.0449 -3.8892 -2.0500 -0.8342

JOB |

Energies

Energy Value Units
SCF Done: -1065.99032204 Eh
Zero-point correction 0.286425 Eh
Thermal correction to Energy 0.302247 Eh
Thermal correction to Enthalpy 0.303191 Eh
Thermal correction to Gibbs Free Energy 0.242848 Eh
Sum of electronic and zero-point Energies -1065.703897 Eh
Sum of electronic and thermal Energies -1065.688075 Eh
Sum of electronic and thermal Enthalpies -1065.687131 Eh
Sum of electronic and thermal Free Energies -1065.747474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1663 -5.5300 0.4545 5.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1051 -106.9495 -101.9539 -3.9658 2.5230 0.7701

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