GENERAL INFO

Title: 000078785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 10
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: -1282.63793971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9374 -2.2159 4.7345 5.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4458 -131.2134 -132.0519 -11.9944 0.6593 -7.9117

JOB |

Energies

Energy Value Units
SCF Done: -1282.63790202 Eh
Zero-point correction 0.251639 Eh
Thermal correction to Energy 0.275849 Eh
Thermal correction to Enthalpy 0.276793 Eh
Thermal correction to Gibbs Free Energy 0.193473 Eh
Sum of electronic and zero-point Energies -1282.386263 Eh
Sum of electronic and thermal Energies -1282.362053 Eh
Sum of electronic and thermal Enthalpies -1282.361109 Eh
Sum of electronic and thermal Free Energies -1282.444429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2274 3.6819 -3.4621 5.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5593 -126.3572 -137.2360 12.1491 2.4889 -4.5674

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