GENERAL INFO

Title: 000253370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN4
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: -950.459742266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8805 3.2111 -2.1040 5.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6863 -71.9151 -77.4285 -0.5976 2.7865 -3.6624

JOB |

Energies

Energy Value Units
SCF Done: -950.459722130 Eh
Zero-point correction 0.159104 Eh
Thermal correction to Energy 0.171016 Eh
Thermal correction to Enthalpy 0.171960 Eh
Thermal correction to Gibbs Free Energy 0.119705 Eh
Sum of electronic and zero-point Energies -950.300619 Eh
Sum of electronic and thermal Energies -950.288707 Eh
Sum of electronic and thermal Enthalpies -950.287762 Eh
Sum of electronic and thermal Free Energies -950.340017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6575 -3.8708 -1.2004 5.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9179 -72.5401 -77.2420 -1.5378 -1.1873 3.2420

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