GENERAL INFO

Title: 000102573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 1 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: -935.188790358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0716 -0.4644 -0.6419 2.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5020 -75.1195 -67.5824 1.2754 -0.2581 6.6982

JOB |

Energies

Energy Value Units
SCF Done: -935.188796608 Eh
Zero-point correction 0.133307 Eh
Thermal correction to Energy 0.144434 Eh
Thermal correction to Enthalpy 0.145378 Eh
Thermal correction to Gibbs Free Energy 0.094696 Eh
Sum of electronic and zero-point Energies -935.055490 Eh
Sum of electronic and thermal Energies -935.044363 Eh
Sum of electronic and thermal Enthalpies -935.043419 Eh
Sum of electronic and thermal Free Energies -935.094100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -0.4025 0.4929 2.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7602 -77.3360 -64.4447 4.6209 -0.0227 3.7424

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