GENERAL INFO

Title: 000198427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 3 O 3 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: -1538.01869820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7891 0.9816 -1.5805 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9334 -115.5793 -119.1690 -12.0526 -3.6459 -1.2981

JOB |

Energies

Energy Value Units
SCF Done: -1538.01864707 Eh
Zero-point correction 0.264006 Eh
Thermal correction to Energy 0.284775 Eh
Thermal correction to Enthalpy 0.285719 Eh
Thermal correction to Gibbs Free Energy 0.211257 Eh
Sum of electronic and zero-point Energies -1537.754641 Eh
Sum of electronic and thermal Energies -1537.733872 Eh
Sum of electronic and thermal Enthalpies -1537.732928 Eh
Sum of electronic and thermal Free Energies -1537.807390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7833 -1.1857 1.4409 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8796 -116.7992 -119.6974 11.2255 4.2062 -1.5019

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