GENERAL INFO

Title: 000286023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O5
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: -944.202464310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0920 3.4465 -5.2866 7.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5814 -104.1189 -108.5736 8.8526 -26.0079 1.9779

JOB |

Energies

Energy Value Units
SCF Done: -944.202500251 Eh
Zero-point correction 0.223237 Eh
Thermal correction to Energy 0.240900 Eh
Thermal correction to Enthalpy 0.241844 Eh
Thermal correction to Gibbs Free Energy 0.176462 Eh
Sum of electronic and zero-point Energies -943.979264 Eh
Sum of electronic and thermal Energies -943.961600 Eh
Sum of electronic and thermal Enthalpies -943.960656 Eh
Sum of electronic and thermal Free Energies -944.026038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8357 5.8995 -2.5575 7.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8255 -108.2999 -103.8701 -27.5767 4.8406 2.1570

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