GENERAL INFO

Title: 000208512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 N 1 O 4
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: -932.888516602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7916 0.4395 1.1611 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1358 -61.9307 -57.9260 7.2080 2.5496 -0.9585

JOB |

Energies

Energy Value Units
SCF Done: -932.888530419 Eh
Zero-point correction 0.102595 Eh
Thermal correction to Energy 0.112430 Eh
Thermal correction to Enthalpy 0.113374 Eh
Thermal correction to Gibbs Free Energy 0.067241 Eh
Sum of electronic and zero-point Energies -932.785935 Eh
Sum of electronic and thermal Energies -932.776101 Eh
Sum of electronic and thermal Enthalpies -932.775157 Eh
Sum of electronic and thermal Free Energies -932.821289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 -0.3230 -0.8388 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0899 -69.5005 -58.0709 -6.2527 -0.3165 -0.6460

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