GENERAL INFO

Title: 000237846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN5O2
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: -1154.84351742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7216 0.0000 1.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6024 -95.8078 -90.6953 -0.0008 -1.0148 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1154.84351709 Eh
Zero-point correction 0.161894 Eh
Thermal correction to Energy 0.177314 Eh
Thermal correction to Enthalpy 0.178258 Eh
Thermal correction to Gibbs Free Energy 0.117117 Eh
Sum of electronic and zero-point Energies -1154.681623 Eh
Sum of electronic and thermal Energies -1154.666203 Eh
Sum of electronic and thermal Enthalpies -1154.665259 Eh
Sum of electronic and thermal Free Energies -1154.726400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7216 -0.0004 1.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5277 -95.4547 -90.7701 -0.0003 -1.2999 0.0016

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