GENERAL INFO

Title: 000231661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN4
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: -911.200088561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0771 -2.3233 0.9708 3.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0114 -64.8647 -71.1150 5.2376 0.5022 -3.6877

JOB |

Energies

Energy Value Units
SCF Done: -911.200092973 Eh
Zero-point correction 0.131088 Eh
Thermal correction to Energy 0.142243 Eh
Thermal correction to Enthalpy 0.143187 Eh
Thermal correction to Gibbs Free Energy 0.092315 Eh
Sum of electronic and zero-point Energies -911.069005 Eh
Sum of electronic and thermal Energies -911.057850 Eh
Sum of electronic and thermal Enthalpies -911.056906 Eh
Sum of electronic and thermal Free Energies -911.107778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1128 -2.2838 0.9507 3.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6014 -65.2337 -71.4412 4.3151 1.9372 -3.5500

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