GENERAL INFO

Title: 000035122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 5 O 1
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: -1155.85836958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3853 -2.2687 0.0003 4.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0054 -92.6852 -92.5396 -0.9803 -0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1155.85836119 Eh
Zero-point correction 0.170188 Eh
Thermal correction to Energy 0.183169 Eh
Thermal correction to Enthalpy 0.184113 Eh
Thermal correction to Gibbs Free Energy 0.129621 Eh
Sum of electronic and zero-point Energies -1155.688173 Eh
Sum of electronic and thermal Energies -1155.675193 Eh
Sum of electronic and thermal Enthalpies -1155.674248 Eh
Sum of electronic and thermal Free Energies -1155.728740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3534 2.3155 0.0002 4.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6421 -93.0588 -92.5397 -1.5520 0.0002 -0.0004

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