GENERAL INFO

Title: 000126343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 3 O 7
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: -1502.02542348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2854 -4.6502 -2.6687 9.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5716 -120.5469 -136.8177 -16.1378 -12.2554 -4.4121

JOB |

Energies

Energy Value Units
SCF Done: -1502.02550979 Eh
Zero-point correction 0.268601 Eh
Thermal correction to Energy 0.291885 Eh
Thermal correction to Enthalpy 0.292829 Eh
Thermal correction to Gibbs Free Energy 0.212104 Eh
Sum of electronic and zero-point Energies -1501.756909 Eh
Sum of electronic and thermal Energies -1501.733625 Eh
Sum of electronic and thermal Enthalpies -1501.732681 Eh
Sum of electronic and thermal Free Energies -1501.813406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1268 -2.9560 2.3137 9.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9817 -129.8789 -134.5454 15.8216 -10.2436 7.9610

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