GENERAL INFO

Title: 000203439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120758
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: -1121.73739994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0043 -4.4319 -0.1009 8.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8583 -90.8896 -86.2862 8.4049 6.1192 -0.2604

JOB |

Energies

Energy Value Units
SCF Done: -1121.73739974 Eh
Zero-point correction 0.176197 Eh
Thermal correction to Energy 0.190634 Eh
Thermal correction to Enthalpy 0.191578 Eh
Thermal correction to Gibbs Free Energy 0.132540 Eh
Sum of electronic and zero-point Energies -1121.561202 Eh
Sum of electronic and thermal Energies -1121.546766 Eh
Sum of electronic and thermal Enthalpies -1121.545821 Eh
Sum of electronic and thermal Free Energies -1121.604859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7730 4.7547 0.4790 8.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4516 -89.6277 -85.6483 -5.3075 -4.1428 0.6529

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