GENERAL INFO

Title: 000200925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 5 O 1 P 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: -1919.98702270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7825 1.7263 -2.4599 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8746 -115.8385 -121.7053 1.8519 -8.3262 9.5478

JOB |

Energies

Energy Value Units
SCF Done: -1919.98696922 Eh
Zero-point correction 0.184901 Eh
Thermal correction to Energy 0.202659 Eh
Thermal correction to Enthalpy 0.203603 Eh
Thermal correction to Gibbs Free Energy 0.136159 Eh
Sum of electronic and zero-point Energies -1919.802069 Eh
Sum of electronic and thermal Energies -1919.784310 Eh
Sum of electronic and thermal Enthalpies -1919.783366 Eh
Sum of electronic and thermal Free Energies -1919.850810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5992 2.6014 1.5881 3.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0382 -123.7532 -114.9969 -4.4123 -8.5867 -8.3898

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