GENERAL INFO

Title: 000100359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 4
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: -1038.26410549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3132 -2.0298 -1.5603 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2683 -147.8824 -125.6449 21.9207 6.8781 -6.6654

JOB |

Energies

Energy Value Units
SCF Done: -1038.26411566 Eh
Zero-point correction 0.254433 Eh
Thermal correction to Energy 0.272052 Eh
Thermal correction to Enthalpy 0.272997 Eh
Thermal correction to Gibbs Free Energy 0.208600 Eh
Sum of electronic and zero-point Energies -1038.009682 Eh
Sum of electronic and thermal Energies -1037.992063 Eh
Sum of electronic and thermal Enthalpies -1037.991119 Eh
Sum of electronic and thermal Free Energies -1038.055516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3219 2.4015 0.8639 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7989 -150.4828 -123.9670 -21.4601 -1.2808 3.8497

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