GENERAL INFO

Title: 000028061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1121.74137824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6405 -0.9736 0.0454 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3868 -96.3259 -85.2642 -7.2869 -0.1457 2.7457

JOB |

Energies

Energy Value Units
SCF Done: -1121.74137401 Eh
Zero-point correction 0.176570 Eh
Thermal correction to Energy 0.190889 Eh
Thermal correction to Enthalpy 0.191833 Eh
Thermal correction to Gibbs Free Energy 0.133718 Eh
Sum of electronic and zero-point Energies -1121.564804 Eh
Sum of electronic and thermal Energies -1121.550485 Eh
Sum of electronic and thermal Enthalpies -1121.549541 Eh
Sum of electronic and thermal Free Energies -1121.607656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6442 0.9507 0.1875 1.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8143 -95.7074 -85.7551 -7.3421 -1.4231 -3.7710

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