GENERAL INFO

Title: 000267761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O5
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: -1037.45516672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2156 9.3625 -1.7695 15.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1867 -115.0708 -106.9880 -22.5691 -10.6844 -2.9080

JOB |

Energies

Energy Value Units
SCF Done: -1037.45515280 Eh
Zero-point correction 0.246845 Eh
Thermal correction to Energy 0.265166 Eh
Thermal correction to Enthalpy 0.266110 Eh
Thermal correction to Gibbs Free Energy 0.200616 Eh
Sum of electronic and zero-point Energies -1037.208307 Eh
Sum of electronic and thermal Energies -1037.189987 Eh
Sum of electronic and thermal Enthalpies -1037.189043 Eh
Sum of electronic and thermal Free Energies -1037.254537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0031 9.7397 1.0357 15.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0287 -117.4068 -107.5690 25.0116 -12.3461 3.9195

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