GENERAL INFO

Title: 000027273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 8
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: -1077.15223659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5593 0.0716 -0.0135 5.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6546 -122.4052 -116.6540 2.2818 0.5502 -0.7401

JOB |

Energies

Energy Value Units
SCF Done: -1077.15218036 Eh
Zero-point correction 0.228559 Eh
Thermal correction to Energy 0.248955 Eh
Thermal correction to Enthalpy 0.249899 Eh
Thermal correction to Gibbs Free Energy 0.175169 Eh
Sum of electronic and zero-point Energies -1076.923622 Eh
Sum of electronic and thermal Energies -1076.903226 Eh
Sum of electronic and thermal Enthalpies -1076.902281 Eh
Sum of electronic and thermal Free Energies -1076.977011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5596 0.0046 0.0421 5.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7022 -122.5589 -116.5650 -2.2130 -0.3311 0.0623

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