GENERAL INFO

Title: 000124926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -961.124614955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1997 -2.3209 -3.5892 4.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1642 -108.5103 -114.8271 -10.0351 8.4092 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -961.124607321 Eh
Zero-point correction 0.222057 Eh
Thermal correction to Energy 0.237767 Eh
Thermal correction to Enthalpy 0.238711 Eh
Thermal correction to Gibbs Free Energy 0.179386 Eh
Sum of electronic and zero-point Energies -960.902551 Eh
Sum of electronic and thermal Energies -960.886840 Eh
Sum of electronic and thermal Enthalpies -960.885896 Eh
Sum of electronic and thermal Free Energies -960.945221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2749 2.3920 3.4946 4.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6066 -109.1520 -115.7033 9.8283 -6.9631 0.2781

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