GENERAL INFO

Title: 000056025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 3 O 2 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: -1907.41348841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0268 2.8396 -3.9586 7.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6462 -111.5857 -125.8647 10.1039 5.3499 -4.7198

JOB |

Energies

Energy Value Units
SCF Done: -1907.41345376 Eh
Zero-point correction 0.226312 Eh
Thermal correction to Energy 0.246064 Eh
Thermal correction to Enthalpy 0.247008 Eh
Thermal correction to Gibbs Free Energy 0.174542 Eh
Sum of electronic and zero-point Energies -1907.187142 Eh
Sum of electronic and thermal Energies -1907.167390 Eh
Sum of electronic and thermal Enthalpies -1907.166446 Eh
Sum of electronic and thermal Free Energies -1907.238912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0400 0.1264 -4.8532 7.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5937 -123.9251 -114.7357 8.6865 0.7542 8.4891

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