GENERAL INFO

Title: 000233064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4O5
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: -1480.78943149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0704 0.9978 0.1104 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3307 -137.4043 -128.5973 8.5486 -1.2114 -6.3772

JOB |

Energies

Energy Value Units
SCF Done: -1480.78943149 Eh
Zero-point correction 0.247845 Eh
Thermal correction to Energy 0.266550 Eh
Thermal correction to Enthalpy 0.267494 Eh
Thermal correction to Gibbs Free Energy 0.200207 Eh
Sum of electronic and zero-point Energies -1480.541587 Eh
Sum of electronic and thermal Energies -1480.522882 Eh
Sum of electronic and thermal Enthalpies -1480.521938 Eh
Sum of electronic and thermal Free Energies -1480.589224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9190 -1.2696 0.0098 2.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4653 -140.0699 -127.2242 -5.5604 2.8736 -4.8252

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