GENERAL INFO

Title: 000035270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Cl 3 N 4 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: -2425.41196093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 -2.6483 0.0907 2.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8762 -147.7509 -142.1411 -17.0878 0.3614 -0.0854

JOB |

Energies

Energy Value Units
SCF Done: -2425.41196517 Eh
Zero-point correction 0.273244 Eh
Thermal correction to Energy 0.294442 Eh
Thermal correction to Enthalpy 0.295386 Eh
Thermal correction to Gibbs Free Energy 0.219426 Eh
Sum of electronic and zero-point Energies -2425.138721 Eh
Sum of electronic and thermal Energies -2425.117523 Eh
Sum of electronic and thermal Enthalpies -2425.116579 Eh
Sum of electronic and thermal Free Energies -2425.192539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 2.6857 -0.0618 2.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3629 -142.6092 -142.1429 19.1978 -0.1604 -0.2323

Report data Creative Commons License
This HTML file Creative Commons License