GENERAL INFO

Title: 000121120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92646
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: -917.047586049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7169 -1.0765 -1.5746 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3061 -81.3345 -94.2364 5.5117 -1.5869 -0.7435

JOB |

Energies

Energy Value Units
SCF Done: -917.047449837 Eh
Zero-point correction 0.295328 Eh
Thermal correction to Energy 0.312566 Eh
Thermal correction to Enthalpy 0.313510 Eh
Thermal correction to Gibbs Free Energy 0.248456 Eh
Sum of electronic and zero-point Energies -916.752122 Eh
Sum of electronic and thermal Energies -916.734884 Eh
Sum of electronic and thermal Enthalpies -916.733940 Eh
Sum of electronic and thermal Free Energies -916.798993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6403 -1.5504 -1.1568 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2121 -84.6898 -93.4854 6.3352 -2.5599 -1.7778

Report data Creative Commons License
This HTML file Creative Commons License