GENERAL INFO

Title: 000043230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1159.56388253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2968 -5.1959 -0.5186 5.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5174 -102.4573 -92.8779 18.9233 4.2580 -3.9649

JOB |

Energies

Energy Value Units
SCF Done: -1159.56389528 Eh
Zero-point correction 0.163750 Eh
Thermal correction to Energy 0.179519 Eh
Thermal correction to Enthalpy 0.180463 Eh
Thermal correction to Gibbs Free Energy 0.117012 Eh
Sum of electronic and zero-point Energies -1159.400145 Eh
Sum of electronic and thermal Energies -1159.384376 Eh
Sum of electronic and thermal Enthalpies -1159.383432 Eh
Sum of electronic and thermal Free Energies -1159.446884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3369 4.8328 1.9297 5.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7482 -103.2551 -92.5027 20.5054 6.3568 -2.7503

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