GENERAL INFO

Title: 000037259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -897.005898317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2393 -1.0404 0.2850 2.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5006 -56.4088 -62.4493 2.9955 2.7539 0.8791

JOB |

Energies

Energy Value Units
SCF Done: -897.005893717 Eh
Zero-point correction 0.125918 Eh
Thermal correction to Energy 0.136408 Eh
Thermal correction to Enthalpy 0.137352 Eh
Thermal correction to Gibbs Free Energy 0.089000 Eh
Sum of electronic and zero-point Energies -896.879976 Eh
Sum of electronic and thermal Energies -896.869486 Eh
Sum of electronic and thermal Enthalpies -896.868542 Eh
Sum of electronic and thermal Free Energies -896.916894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8870 1.4067 -0.7994 2.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1366 -59.6929 -62.0321 -6.8503 -0.1607 -1.7578

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