GENERAL INFO

Title: 000069550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 4
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: -867.853159853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4650 0.9667 -1.2568 3.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3235 -101.0808 -99.4210 0.5843 0.1109 -4.5481

JOB |

Energies

Energy Value Units
SCF Done: -867.853182045 Eh
Zero-point correction 0.197392 Eh
Thermal correction to Energy 0.213278 Eh
Thermal correction to Enthalpy 0.214222 Eh
Thermal correction to Gibbs Free Energy 0.152298 Eh
Sum of electronic and zero-point Energies -867.655790 Eh
Sum of electronic and thermal Energies -867.639904 Eh
Sum of electronic and thermal Enthalpies -867.638960 Eh
Sum of electronic and thermal Free Energies -867.700884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4950 -0.6598 -1.3672 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6563 -101.8292 -98.5428 1.2362 -0.3028 4.3089

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