GENERAL INFO

Title: 000154156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 5 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: -1156.91295579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2931 -1.3001 -2.9120 3.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4784 -98.5788 -102.9497 0.9500 -14.8193 -0.1755

JOB |

Energies

Energy Value Units
SCF Done: -1156.91291983 Eh
Zero-point correction 0.189562 Eh
Thermal correction to Energy 0.204089 Eh
Thermal correction to Enthalpy 0.205033 Eh
Thermal correction to Gibbs Free Energy 0.145994 Eh
Sum of electronic and zero-point Energies -1156.723358 Eh
Sum of electronic and thermal Energies -1156.708831 Eh
Sum of electronic and thermal Enthalpies -1156.707887 Eh
Sum of electronic and thermal Free Energies -1156.766926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3184 -1.2820 2.8994 3.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7251 -98.0456 -100.8113 -3.7932 -13.7651 1.7022

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