GENERAL INFO

Title: 000259335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O5
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: -960.160061270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9821 3.2655 1.2935 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1178 -110.3423 -101.3536 7.7774 -3.5419 -6.0562

JOB |

Energies

Energy Value Units
SCF Done: -960.160052903 Eh
Zero-point correction 0.211609 Eh
Thermal correction to Energy 0.229111 Eh
Thermal correction to Enthalpy 0.230055 Eh
Thermal correction to Gibbs Free Energy 0.163999 Eh
Sum of electronic and zero-point Energies -959.948444 Eh
Sum of electronic and thermal Energies -959.930942 Eh
Sum of electronic and thermal Enthalpies -959.929997 Eh
Sum of electronic and thermal Free Energies -959.996054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1153 -3.2810 -0.8751 4.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3792 -113.0612 -100.0777 -6.4570 5.3102 -3.4735

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