GENERAL INFO

Title: 000091859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1024.42069232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5126 -0.4050 -0.9775 1.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3672 -98.4120 -81.6007 3.0949 -4.2872 -3.2682

JOB |

Energies

Energy Value Units
SCF Done: -1024.42068594 Eh
Zero-point correction 0.141045 Eh
Thermal correction to Energy 0.152597 Eh
Thermal correction to Enthalpy 0.153541 Eh
Thermal correction to Gibbs Free Energy 0.101706 Eh
Sum of electronic and zero-point Energies -1024.279641 Eh
Sum of electronic and thermal Energies -1024.268089 Eh
Sum of electronic and thermal Enthalpies -1024.267145 Eh
Sum of electronic and thermal Free Energies -1024.318980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4309 -0.8338 0.8153 1.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3624 -98.7207 -81.3677 2.7103 -3.8081 -1.1001

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