GENERAL INFO

Title: 000217673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN3O2
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: -1122.70394531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6556 -0.4214 0.1714 7.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9466 -88.8207 -95.6048 10.7715 -1.7346 -1.3709

JOB |

Energies

Energy Value Units
SCF Done: -1122.70393628 Eh
Zero-point correction 0.183678 Eh
Thermal correction to Energy 0.198272 Eh
Thermal correction to Enthalpy 0.199216 Eh
Thermal correction to Gibbs Free Energy 0.140035 Eh
Sum of electronic and zero-point Energies -1122.520258 Eh
Sum of electronic and thermal Energies -1122.505665 Eh
Sum of electronic and thermal Enthalpies -1122.504720 Eh
Sum of electronic and thermal Free Energies -1122.563902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6647 -0.2451 -0.1005 7.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3784 -88.1653 -95.7640 10.9109 -0.0121 -1.1068

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