GENERAL INFO

Title: 000046064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1 N 2 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: -951.120336500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5520 -1.9260 -1.1545 2.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1426 -71.3839 -67.4214 3.0789 -11.5857 4.8979

JOB |

Energies

Energy Value Units
SCF Done: -951.120345112 Eh
Zero-point correction 0.119458 Eh
Thermal correction to Energy 0.130719 Eh
Thermal correction to Enthalpy 0.131664 Eh
Thermal correction to Gibbs Free Energy 0.079925 Eh
Sum of electronic and zero-point Energies -951.000887 Eh
Sum of electronic and thermal Energies -950.989626 Eh
Sum of electronic and thermal Enthalpies -950.988682 Eh
Sum of electronic and thermal Free Energies -951.040420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3745 1.2018 2.0290 2.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5391 -72.8914 -61.2871 -9.3437 9.9905 -0.2437

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