GENERAL INFO

Title: 000272091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O6
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: -1173.90990942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3003 2.9201 -0.1153 5.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8405 -129.5915 -132.5761 5.2141 -5.8163 5.9816

JOB |

Energies

Energy Value Units
SCF Done: -1173.90993741 Eh
Zero-point correction 0.296893 Eh
Thermal correction to Energy 0.318491 Eh
Thermal correction to Enthalpy 0.319436 Eh
Thermal correction to Gibbs Free Energy 0.244778 Eh
Sum of electronic and zero-point Energies -1173.613045 Eh
Sum of electronic and thermal Energies -1173.591446 Eh
Sum of electronic and thermal Enthalpies -1173.590502 Eh
Sum of electronic and thermal Free Energies -1173.665159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3712 2.7884 0.3918 5.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6083 -128.9020 -133.7818 -6.0367 -7.1514 -5.5699

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