GENERAL INFO

Title: 000255068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O4
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: -1311.13096640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9134 -2.7626 0.4448 2.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6198 -119.7122 -109.9220 9.7910 -2.2855 0.1889

JOB |

Energies

Energy Value Units
SCF Done: -1311.13098523 Eh
Zero-point correction 0.198790 Eh
Thermal correction to Energy 0.216041 Eh
Thermal correction to Enthalpy 0.216985 Eh
Thermal correction to Gibbs Free Energy 0.150273 Eh
Sum of electronic and zero-point Energies -1310.932195 Eh
Sum of electronic and thermal Energies -1310.914944 Eh
Sum of electronic and thermal Enthalpies -1310.914000 Eh
Sum of electronic and thermal Free Energies -1310.980713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0760 2.6970 0.4816 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4029 -120.3692 -109.9245 11.4701 2.4569 -0.4001

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