GENERAL INFO

Title: 000285128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN4
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: -1026.54003775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0596 -2.5951 -4.5123 5.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1517 -81.6587 -93.3581 6.2505 12.9852 3.6101

JOB |

Energies

Energy Value Units
SCF Done: -1026.54002788 Eh
Zero-point correction 0.170111 Eh
Thermal correction to Energy 0.182407 Eh
Thermal correction to Enthalpy 0.183351 Eh
Thermal correction to Gibbs Free Energy 0.130028 Eh
Sum of electronic and zero-point Energies -1026.369917 Eh
Sum of electronic and thermal Energies -1026.357621 Eh
Sum of electronic and thermal Enthalpies -1026.356677 Eh
Sum of electronic and thermal Free Energies -1026.410000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7423 5.1671 1.2656 5.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7305 -86.2395 -89.6976 -18.1581 -2.8360 -2.6622

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