GENERAL INFO

Title: 000296446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3O4
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: -1350.35390669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3354 -1.2626 -0.6442 7.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5798 -115.9087 -115.8993 -4.8334 5.2674 -11.0122

JOB |

Energies

Energy Value Units
SCF Done: -1350.35384514 Eh
Zero-point correction 0.228752 Eh
Thermal correction to Energy 0.245802 Eh
Thermal correction to Enthalpy 0.246747 Eh
Thermal correction to Gibbs Free Energy 0.182355 Eh
Sum of electronic and zero-point Energies -1350.125093 Eh
Sum of electronic and thermal Energies -1350.108043 Eh
Sum of electronic and thermal Enthalpies -1350.107099 Eh
Sum of electronic and thermal Free Energies -1350.171491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1518 2.1602 -0.0675 7.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9174 -121.5714 -110.0822 -2.4958 -5.9360 10.5067

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