GENERAL INFO

Title: 000271579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171935
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: -1179.41948510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3311 6.1909 -0.1707 7.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6407 -106.2630 -100.9109 -10.1062 -1.6436 0.4369

JOB |

Energies

Energy Value Units
SCF Done: -1179.41950123 Eh
Zero-point correction 0.155354 Eh
Thermal correction to Energy 0.169090 Eh
Thermal correction to Enthalpy 0.170034 Eh
Thermal correction to Gibbs Free Energy 0.113939 Eh
Sum of electronic and zero-point Energies -1179.264148 Eh
Sum of electronic and thermal Energies -1179.250412 Eh
Sum of electronic and thermal Enthalpies -1179.249467 Eh
Sum of electronic and thermal Free Energies -1179.305562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4140 -6.1330 0.1318 7.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4824 -105.2378 -100.9554 8.4597 1.4723 0.2222

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