GENERAL INFO

Title: 000100561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 3 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: -1195.46906566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9937 -2.7764 0.0015 4.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2476 -100.4349 -96.8645 12.9535 -0.0065 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1195.46906907 Eh
Zero-point correction 0.143342 Eh
Thermal correction to Energy 0.157022 Eh
Thermal correction to Enthalpy 0.157966 Eh
Thermal correction to Gibbs Free Energy 0.101830 Eh
Sum of electronic and zero-point Energies -1195.325727 Eh
Sum of electronic and thermal Energies -1195.312047 Eh
Sum of electronic and thermal Enthalpies -1195.311103 Eh
Sum of electronic and thermal Free Energies -1195.367239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4358 -1.9950 -0.0015 4.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6287 -96.7410 -96.8649 -11.2817 -0.0075 -0.0011

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