GENERAL INFO

Title: 000251735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClN4
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: -912.440784423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5092 1.8651 0.0026 4.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7147 -63.0941 -74.6064 11.0940 -0.0013 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -912.440788749 Eh
Zero-point correction 0.153587 Eh
Thermal correction to Energy 0.164236 Eh
Thermal correction to Enthalpy 0.165180 Eh
Thermal correction to Gibbs Free Energy 0.117015 Eh
Sum of electronic and zero-point Energies -912.287202 Eh
Sum of electronic and thermal Energies -912.276553 Eh
Sum of electronic and thermal Enthalpies -912.275609 Eh
Sum of electronic and thermal Free Energies -912.323774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8608 0.4259 -0.0001 4.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5006 -56.9189 -74.6070 7.1095 -0.0048 -0.0059

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