GENERAL INFO

Title: 000272578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4O6
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: -1555.91481475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6797 0.6783 -0.0039 5.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7860 -129.5190 -131.7040 22.5235 -0.0082 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1555.91482411 Eh
Zero-point correction 0.248484 Eh
Thermal correction to Energy 0.269648 Eh
Thermal correction to Enthalpy 0.270592 Eh
Thermal correction to Gibbs Free Energy 0.194220 Eh
Sum of electronic and zero-point Energies -1555.666340 Eh
Sum of electronic and thermal Energies -1555.645176 Eh
Sum of electronic and thermal Enthalpies -1555.644232 Eh
Sum of electronic and thermal Free Energies -1555.720605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6667 -0.7785 0.0039 5.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9305 -130.1329 -131.7042 -21.6680 0.0084 0.0072

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