GENERAL INFO

Title: 000265953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O4
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: -962.309651676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6693 -3.1409 -1.0009 6.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1975 -114.8942 -112.9111 4.9678 13.5748 -2.9638

JOB |

Energies

Energy Value Units
SCF Done: -962.309645440 Eh
Zero-point correction 0.244345 Eh
Thermal correction to Energy 0.260921 Eh
Thermal correction to Enthalpy 0.261865 Eh
Thermal correction to Gibbs Free Energy 0.200175 Eh
Sum of electronic and zero-point Energies -962.065301 Eh
Sum of electronic and thermal Energies -962.048724 Eh
Sum of electronic and thermal Enthalpies -962.047780 Eh
Sum of electronic and thermal Free Energies -962.109470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3953 3.6136 0.9137 6.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0953 -115.6794 -112.9143 -3.6715 -12.5183 -3.7522

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