GENERAL INFO

Title: 000259656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6O5
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: -974.937366332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3820 5.1167 -3.6817 8.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4575 -122.6240 -96.3612 -7.5581 -29.8688 -0.2472

JOB |

Energies

Energy Value Units
SCF Done: -974.937349760 Eh
Zero-point correction 0.176196 Eh
Thermal correction to Energy 0.193294 Eh
Thermal correction to Enthalpy 0.194238 Eh
Thermal correction to Gibbs Free Energy 0.127201 Eh
Sum of electronic and zero-point Energies -974.761154 Eh
Sum of electronic and thermal Energies -974.744056 Eh
Sum of electronic and thermal Enthalpies -974.743112 Eh
Sum of electronic and thermal Free Energies -974.810149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0042 -4.8768 4.5424 8.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8534 -123.7797 -96.7536 11.5267 27.9658 2.2268

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