GENERAL INFO

Title: 000015798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 6 O 6
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: -1128.79893528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 -0.0019 -3.2007 3.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3757 -135.2563 -115.4544 -0.1360 0.1053 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1128.79895462 Eh
Zero-point correction 0.241696 Eh
Thermal correction to Energy 0.261579 Eh
Thermal correction to Enthalpy 0.262524 Eh
Thermal correction to Gibbs Free Energy 0.191018 Eh
Sum of electronic and zero-point Energies -1128.557258 Eh
Sum of electronic and thermal Energies -1128.537375 Eh
Sum of electronic and thermal Enthalpies -1128.536431 Eh
Sum of electronic and thermal Free Energies -1128.607936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 0.0110 -3.2008 3.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4491 -135.1804 -116.0081 -0.0624 0.0718 -0.1398

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