GENERAL INFO

Title: 000082634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 3 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: -976.637676745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0069 -3.4116 -0.0059 6.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6639 -66.2808 -65.3969 -8.0833 -0.0164 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -976.637693397 Eh
Zero-point correction 0.060734 Eh
Thermal correction to Energy 0.069219 Eh
Thermal correction to Enthalpy 0.070163 Eh
Thermal correction to Gibbs Free Energy 0.026921 Eh
Sum of electronic and zero-point Energies -976.576960 Eh
Sum of electronic and thermal Energies -976.568474 Eh
Sum of electronic and thermal Enthalpies -976.567530 Eh
Sum of electronic and thermal Free Energies -976.610772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2298 -2.9851 -0.0004 6.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8693 -68.4208 -65.3969 -5.4256 -0.0011 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License