GENERAL INFO

Title: 000279443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21Cl2N5O6
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: -2417.93959016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6063 5.1005 -0.6711 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4625 -217.8081 -214.1732 6.0333 -2.2418 17.5769

JOB |

Energies

Energy Value Units
SCF Done: -2417.93945934 Eh
Zero-point correction 0.401142 Eh
Thermal correction to Energy 0.431960 Eh
Thermal correction to Enthalpy 0.432904 Eh
Thermal correction to Gibbs Free Energy 0.336154 Eh
Sum of electronic and zero-point Energies -2417.538318 Eh
Sum of electronic and thermal Energies -2417.507500 Eh
Sum of electronic and thermal Enthalpies -2417.506556 Eh
Sum of electronic and thermal Free Energies -2417.603305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5718 -5.4326 1.8477 5.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5299 -219.5872 -201.0669 11.2955 4.6335 -7.2536

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