GENERAL INFO

Title: 000254587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN4O
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: -986.410102486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2231 0.3493 0.6481 3.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9645 -81.4204 -77.3770 9.2477 -4.7603 0.4347

JOB |

Energies

Energy Value Units
SCF Done: -986.410105840 Eh
Zero-point correction 0.135896 Eh
Thermal correction to Energy 0.146409 Eh
Thermal correction to Enthalpy 0.147354 Eh
Thermal correction to Gibbs Free Energy 0.097943 Eh
Sum of electronic and zero-point Energies -986.274209 Eh
Sum of electronic and thermal Energies -986.263696 Eh
Sum of electronic and thermal Enthalpies -986.262752 Eh
Sum of electronic and thermal Free Energies -986.312163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1879 0.7548 0.4441 3.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1144 -75.4310 -77.9737 10.3271 1.1470 0.0488

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