GENERAL INFO

Title: 000289025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O5
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: -945.329000603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7826 -2.7927 0.7807 3.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3402 -98.3958 -105.6429 4.7666 17.4681 3.5518

JOB |

Energies

Energy Value Units
SCF Done: -945.329034113 Eh
Zero-point correction 0.247467 Eh
Thermal correction to Energy 0.265119 Eh
Thermal correction to Enthalpy 0.266063 Eh
Thermal correction to Gibbs Free Energy 0.201650 Eh
Sum of electronic and zero-point Energies -945.081567 Eh
Sum of electronic and thermal Energies -945.063915 Eh
Sum of electronic and thermal Enthalpies -945.062971 Eh
Sum of electronic and thermal Free Energies -945.127384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 2.7499 1.1137 3.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6590 -98.3658 -102.0551 6.9594 -17.0848 -2.0736

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