GENERAL INFO

Title: 000034473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 2 N 4
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: -1527.58877510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2850 -1.3795 -1.8214 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2960 -111.8560 -106.9511 -9.2355 1.8931 1.1800

JOB |

Energies

Energy Value Units
SCF Done: -1527.58871845 Eh
Zero-point correction 0.234686 Eh
Thermal correction to Energy 0.251851 Eh
Thermal correction to Enthalpy 0.252795 Eh
Thermal correction to Gibbs Free Energy 0.185937 Eh
Sum of electronic and zero-point Energies -1527.354032 Eh
Sum of electronic and thermal Energies -1527.336867 Eh
Sum of electronic and thermal Enthalpies -1527.335923 Eh
Sum of electronic and thermal Free Energies -1527.402781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3284 1.7088 1.5083 2.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1187 -111.3386 -107.4407 8.3634 -3.9458 2.0594

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