GENERAL INFO

Title: 000191943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 3 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: -1046.69303718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6725 1.3906 2.3101 3.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8114 -77.8184 -84.4692 12.7417 -5.1608 -3.4564

JOB |

Energies

Energy Value Units
SCF Done: -1046.69300539 Eh
Zero-point correction 0.174368 Eh
Thermal correction to Energy 0.187399 Eh
Thermal correction to Enthalpy 0.188343 Eh
Thermal correction to Gibbs Free Energy 0.133839 Eh
Sum of electronic and zero-point Energies -1046.518638 Eh
Sum of electronic and thermal Energies -1046.505606 Eh
Sum of electronic and thermal Enthalpies -1046.504662 Eh
Sum of electronic and thermal Free Energies -1046.559166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8726 0.9545 -2.2912 3.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9731 -75.3650 -85.3012 -12.1700 -3.9475 3.7377

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