GENERAL INFO

Title: 000054748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34631
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: -1502.04552537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1764 1.2405 -3.9297 4.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7942 -135.3374 -112.6221 2.3064 13.8148 11.4123

JOB |

Energies

Energy Value Units
SCF Done: -1502.04544361 Eh
Zero-point correction 0.271912 Eh
Thermal correction to Energy 0.293572 Eh
Thermal correction to Enthalpy 0.294516 Eh
Thermal correction to Gibbs Free Energy 0.217640 Eh
Sum of electronic and zero-point Energies -1501.773532 Eh
Sum of electronic and thermal Energies -1501.751871 Eh
Sum of electronic and thermal Enthalpies -1501.750927 Eh
Sum of electronic and thermal Free Energies -1501.827804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 0.4462 4.0849 4.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6127 -130.1821 -117.3214 -4.4520 14.3076 -14.9902

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