GENERAL INFO

Title: 000257166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClN3O4
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: -1313.61916741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3986 0.6742 -1.2241 1.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8038 -119.1994 -120.8412 -8.6116 0.8046 3.6090

JOB |

Energies

Energy Value Units
SCF Done: -1313.61917868 Eh
Zero-point correction 0.245476 Eh
Thermal correction to Energy 0.264188 Eh
Thermal correction to Enthalpy 0.265133 Eh
Thermal correction to Gibbs Free Energy 0.194769 Eh
Sum of electronic and zero-point Energies -1313.373703 Eh
Sum of electronic and thermal Energies -1313.354990 Eh
Sum of electronic and thermal Enthalpies -1313.354046 Eh
Sum of electronic and thermal Free Energies -1313.424409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1440 -0.9681 1.0738 1.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1791 -123.8702 -119.1210 7.2698 2.1784 4.3379

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