GENERAL INFO

Title: 000073514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 8 O 3
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: -1050.56251600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7521 -1.3375 -0.1791 1.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3362 -138.7452 -119.1573 -5.5358 1.7411 10.8355

JOB |

Energies

Energy Value Units
SCF Done: -1050.56250280 Eh
Zero-point correction 0.241051 Eh
Thermal correction to Energy 0.260192 Eh
Thermal correction to Enthalpy 0.261136 Eh
Thermal correction to Gibbs Free Energy 0.192024 Eh
Sum of electronic and zero-point Energies -1050.321451 Eh
Sum of electronic and thermal Energies -1050.302311 Eh
Sum of electronic and thermal Enthalpies -1050.301367 Eh
Sum of electronic and thermal Free Energies -1050.370478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7148 1.3082 0.4083 1.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1626 -142.7369 -115.8052 4.0148 0.3632 6.3174

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