GENERAL INFO

Title: 000182156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 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: -1180.74794358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2136 -2.2918 0.6662 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0349 -109.7889 -97.4465 0.2247 -3.2296 3.6017

JOB |

Energies

Energy Value Units
SCF Done: -1180.74792901 Eh
Zero-point correction 0.178965 Eh
Thermal correction to Energy 0.193758 Eh
Thermal correction to Enthalpy 0.194702 Eh
Thermal correction to Gibbs Free Energy 0.135883 Eh
Sum of electronic and zero-point Energies -1180.568964 Eh
Sum of electronic and thermal Energies -1180.554171 Eh
Sum of electronic and thermal Enthalpies -1180.553227 Eh
Sum of electronic and thermal Free Energies -1180.612046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4678 2.1716 0.5480 2.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6527 -109.3747 -96.7072 -0.0775 2.9081 -2.9091

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