GENERAL INFO

Title: 000254496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N9O14
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: -1776.18089395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 1.7925 0.0008 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0969 -187.4605 -172.0019 -0.0139 14.2191 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1776.18092841 Eh
Zero-point correction 0.202183 Eh
Thermal correction to Energy 0.231495 Eh
Thermal correction to Enthalpy 0.232439 Eh
Thermal correction to Gibbs Free Energy 0.135974 Eh
Sum of electronic and zero-point Energies -1775.978745 Eh
Sum of electronic and thermal Energies -1775.949433 Eh
Sum of electronic and thermal Enthalpies -1775.948489 Eh
Sum of electronic and thermal Free Energies -1776.044954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 1.7925 0.0004 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2712 -187.9364 -172.8259 0.0060 15.0724 0.0002

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