GENERAL INFO

Title: 000152387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 5
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: -1333.35938279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1765 -1.7226 3.1377 7.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2100 -103.2935 -111.5926 -0.6460 17.7510 -2.4842

JOB |

Energies

Energy Value Units
SCF Done: -1333.35927118 Eh
Zero-point correction 0.230548 Eh
Thermal correction to Energy 0.248624 Eh
Thermal correction to Enthalpy 0.249568 Eh
Thermal correction to Gibbs Free Energy 0.183804 Eh
Sum of electronic and zero-point Energies -1333.128724 Eh
Sum of electronic and thermal Energies -1333.110647 Eh
Sum of electronic and thermal Enthalpies -1333.109703 Eh
Sum of electronic and thermal Free Energies -1333.175467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9193 1.2413 3.7937 7.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5493 -103.7373 -109.7027 0.4835 -15.6310 2.7589

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