GENERAL INFO

Title: 000210235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 3 O 3
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: -1159.91985819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1188 0.9405 0.2761 6.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3995 -92.4330 -93.0639 -12.1621 -2.2958 1.8224

JOB |

Energies

Energy Value Units
SCF Done: -1159.91986454 Eh
Zero-point correction 0.183773 Eh
Thermal correction to Energy 0.198983 Eh
Thermal correction to Enthalpy 0.199927 Eh
Thermal correction to Gibbs Free Energy 0.138381 Eh
Sum of electronic and zero-point Energies -1159.736092 Eh
Sum of electronic and thermal Energies -1159.720882 Eh
Sum of electronic and thermal Enthalpies -1159.719937 Eh
Sum of electronic and thermal Free Energies -1159.781484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1919 0.1444 -0.1852 6.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0025 -94.9393 -93.6526 12.5764 0.3020 -1.7023

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