GENERAL INFO

Title: 000026121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17165
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: -951.118092587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1915 1.1059 -0.4489 3.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8690 -77.9202 -61.4688 4.3334 -0.9434 -1.4908

JOB |

Energies

Energy Value Units
SCF Done: -951.118089585 Eh
Zero-point correction 0.119441 Eh
Thermal correction to Energy 0.130969 Eh
Thermal correction to Enthalpy 0.131913 Eh
Thermal correction to Gibbs Free Energy 0.079625 Eh
Sum of electronic and zero-point Energies -950.998649 Eh
Sum of electronic and thermal Energies -950.987120 Eh
Sum of electronic and thermal Enthalpies -950.986176 Eh
Sum of electronic and thermal Free Energies -951.038464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0400 -1.4941 0.3672 3.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7352 -76.8208 -61.6688 -6.3784 0.5810 -2.2396

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