GENERAL INFO

Title: 000247077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O3
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: -1179.54214702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3914 -1.1110 -1.0014 2.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6623 -106.9505 -97.6616 -6.3008 -1.0385 2.1200

JOB |

Energies

Energy Value Units
SCF Done: -1179.54215609 Eh
Zero-point correction 0.156012 Eh
Thermal correction to Energy 0.170014 Eh
Thermal correction to Enthalpy 0.170959 Eh
Thermal correction to Gibbs Free Energy 0.113437 Eh
Sum of electronic and zero-point Energies -1179.386144 Eh
Sum of electronic and thermal Energies -1179.372142 Eh
Sum of electronic and thermal Enthalpies -1179.371198 Eh
Sum of electronic and thermal Free Energies -1179.428719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4022 -1.1123 -0.9843 2.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4717 -107.4101 -97.5355 -5.8950 -0.5805 1.9915

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