GENERAL INFO

Title: 000041168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27598
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: -1502.04035073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9977 4.3620 -0.1698 4.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5284 -130.9873 -134.5977 -17.1085 -3.1125 0.2903

JOB |

Energies

Energy Value Units
SCF Done: -1502.04044101 Eh
Zero-point correction 0.271952 Eh
Thermal correction to Energy 0.293772 Eh
Thermal correction to Enthalpy 0.294717 Eh
Thermal correction to Gibbs Free Energy 0.218486 Eh
Sum of electronic and zero-point Energies -1501.768489 Eh
Sum of electronic and thermal Energies -1501.746669 Eh
Sum of electronic and thermal Enthalpies -1501.745724 Eh
Sum of electronic and thermal Free Energies -1501.821955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9247 -4.3385 -0.6092 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6785 -131.0921 -134.1637 17.5027 5.9455 1.0616

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