GENERAL INFO

Title: 000020516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 4 O 1
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: -1025.59510306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9777 -2.8253 -0.8472 6.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2131 -79.6342 -80.6213 5.1253 0.4570 -0.6377

JOB |

Energies

Energy Value Units
SCF Done: -1025.59510731 Eh
Zero-point correction 0.161988 Eh
Thermal correction to Energy 0.175093 Eh
Thermal correction to Enthalpy 0.176038 Eh
Thermal correction to Gibbs Free Energy 0.120396 Eh
Sum of electronic and zero-point Energies -1025.433119 Eh
Sum of electronic and thermal Energies -1025.420014 Eh
Sum of electronic and thermal Enthalpies -1025.419070 Eh
Sum of electronic and thermal Free Energies -1025.474711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4519 1.5710 -0.5830 6.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9282 -77.5549 -80.5598 1.9093 0.2285 0.0430

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