GENERAL INFO

Title: 000040466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 4 O 2
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: -1099.46820973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 -6.3600 -0.0054 6.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8967 -82.0599 -80.7141 13.8320 0.0139 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1099.46820700 Eh
Zero-point correction 0.143174 Eh
Thermal correction to Energy 0.155067 Eh
Thermal correction to Enthalpy 0.156011 Eh
Thermal correction to Gibbs Free Energy 0.103699 Eh
Sum of electronic and zero-point Energies -1099.325033 Eh
Sum of electronic and thermal Energies -1099.313140 Eh
Sum of electronic and thermal Enthalpies -1099.312196 Eh
Sum of electronic and thermal Free Energies -1099.364508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1502 6.3585 -0.0023 6.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3927 -82.8597 -80.7141 16.4475 -0.0069 0.0046

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