GENERAL INFO

Title: 000220491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O5
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: -1021.25133148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1454 -1.5490 -4.1246 9.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8460 -125.6978 -123.8991 7.4472 12.7471 -5.0219

JOB |

Energies

Energy Value Units
SCF Done: -1021.25127563 Eh
Zero-point correction 0.253788 Eh
Thermal correction to Energy 0.273480 Eh
Thermal correction to Enthalpy 0.274424 Eh
Thermal correction to Gibbs Free Energy 0.200763 Eh
Sum of electronic and zero-point Energies -1020.997488 Eh
Sum of electronic and thermal Energies -1020.977796 Eh
Sum of electronic and thermal Enthalpies -1020.976852 Eh
Sum of electronic and thermal Free Energies -1021.050513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0540 -1.8643 -4.1725 9.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2545 -127.1996 -121.8500 9.2178 10.6486 -4.5280

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