GENERAL INFO

Title: 000026992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 2 N 3 O 2 P 1 S 2
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: -2643.75613211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3130 -0.1200 0.9733 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2752 -123.2303 -140.5824 7.5108 2.0697 -9.4173

JOB |

Energies

Energy Value Units
SCF Done: -2643.75602575 Eh
Zero-point correction 0.175179 Eh
Thermal correction to Energy 0.195188 Eh
Thermal correction to Enthalpy 0.196133 Eh
Thermal correction to Gibbs Free Energy 0.122303 Eh
Sum of electronic and zero-point Energies -2643.580846 Eh
Sum of electronic and thermal Energies -2643.560837 Eh
Sum of electronic and thermal Enthalpies -2643.559893 Eh
Sum of electronic and thermal Free Energies -2643.633723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3249 0.4516 0.8536 1.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9270 -124.6902 -137.0723 -0.3210 5.6360 -11.1802

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