GENERAL INFO

Title: 000113656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 3 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: -917.070794367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2407 1.1237 1.8682 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6187 -83.6937 -91.9066 7.3943 -6.5796 1.2441

JOB |

Energies

Energy Value Units
SCF Done: -917.070749183 Eh
Zero-point correction 0.295197 Eh
Thermal correction to Energy 0.312786 Eh
Thermal correction to Enthalpy 0.313730 Eh
Thermal correction to Gibbs Free Energy 0.248204 Eh
Sum of electronic and zero-point Energies -916.775553 Eh
Sum of electronic and thermal Energies -916.757963 Eh
Sum of electronic and thermal Enthalpies -916.757019 Eh
Sum of electronic and thermal Free Energies -916.822545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4047 -0.9120 1.9535 2.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7988 -85.5621 -90.6746 8.6579 5.3836 -1.8371

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