GENERAL INFO

Title: 000090711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 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: -1006.59419656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 -4.5976 -0.0061 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2463 -68.8139 -66.7303 0.9372 -0.0091 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1006.59419671 Eh
Zero-point correction 0.069085 Eh
Thermal correction to Energy 0.078632 Eh
Thermal correction to Enthalpy 0.079576 Eh
Thermal correction to Gibbs Free Energy 0.032314 Eh
Sum of electronic and zero-point Energies -1006.525111 Eh
Sum of electronic and thermal Energies -1006.515565 Eh
Sum of electronic and thermal Enthalpies -1006.514620 Eh
Sum of electronic and thermal Free Energies -1006.561883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0745 -4.5470 0.0061 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8875 -69.4091 -66.7304 -0.2247 -0.0112 -0.0002

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