GENERAL INFO

Title: 000113990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -995.561489722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5862 -0.1678 1.9003 3.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2104 -102.6514 -105.7075 -3.1092 6.6800 -1.8937

JOB |

Energies

Energy Value Units
SCF Done: -995.561500826 Eh
Zero-point correction 0.351080 Eh
Thermal correction to Energy 0.371424 Eh
Thermal correction to Enthalpy 0.372368 Eh
Thermal correction to Gibbs Free Energy 0.300272 Eh
Sum of electronic and zero-point Energies -995.210421 Eh
Sum of electronic and thermal Energies -995.190077 Eh
Sum of electronic and thermal Enthalpies -995.189132 Eh
Sum of electronic and thermal Free Energies -995.261228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5724 0.0061 -1.9253 3.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6405 -102.9487 -105.1689 1.8777 -7.0986 -1.7290

Report data Creative Commons License
This HTML file Creative Commons License