GENERAL INFO

Title: 000035251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 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: -912.441810776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6077 -4.1182 0.1497 4.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3438 -68.2135 -72.4098 -10.6690 0.3488 1.0790

JOB |

Energies

Energy Value Units
SCF Done: -912.441808051 Eh
Zero-point correction 0.153538 Eh
Thermal correction to Energy 0.163719 Eh
Thermal correction to Enthalpy 0.164664 Eh
Thermal correction to Gibbs Free Energy 0.117149 Eh
Sum of electronic and zero-point Energies -912.288270 Eh
Sum of electronic and thermal Energies -912.278089 Eh
Sum of electronic and thermal Enthalpies -912.277144 Eh
Sum of electronic and thermal Free Energies -912.324659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1314 3.9958 -0.3267 4.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7613 -64.0857 -72.1872 -9.6555 0.5952 -1.2184

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