GENERAL INFO

Title: 000010661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7465
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: -1099.62093281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8823 0.1935 -0.0002 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0450 -91.2539 -86.6622 3.1227 -0.0009 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1099.62093335 Eh
Zero-point correction 0.146984 Eh
Thermal correction to Energy 0.159664 Eh
Thermal correction to Enthalpy 0.160608 Eh
Thermal correction to Gibbs Free Energy 0.107610 Eh
Sum of electronic and zero-point Energies -1099.473949 Eh
Sum of electronic and thermal Energies -1099.461270 Eh
Sum of electronic and thermal Enthalpies -1099.460326 Eh
Sum of electronic and thermal Free Energies -1099.513324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8820 -0.1961 0.0002 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2366 -91.2456 -86.6622 -3.0624 0.0012 -0.0018

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