GENERAL INFO

Title: 000169061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 5
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: -1021.40165674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4661 -2.1758 -0.7081 8.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5298 -120.5457 -123.2560 -7.4289 -8.6970 -7.0724

JOB |

Energies

Energy Value Units
SCF Done: -1021.40158654 Eh
Zero-point correction 0.257247 Eh
Thermal correction to Energy 0.275712 Eh
Thermal correction to Enthalpy 0.276656 Eh
Thermal correction to Gibbs Free Energy 0.208274 Eh
Sum of electronic and zero-point Energies -1021.144339 Eh
Sum of electronic and thermal Energies -1021.125874 Eh
Sum of electronic and thermal Enthalpies -1021.124930 Eh
Sum of electronic and thermal Free Energies -1021.193312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4687 -2.2655 0.2362 8.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6570 -122.9650 -120.9968 8.5756 -7.0307 7.2984

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