GENERAL INFO

Title: 000034936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 O 2
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: -734.772540440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -4.7898 -0.0559 4.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7016 -99.1569 -86.3658 -0.0136 0.0587 0.3510

JOB |

Energies

Energy Value Units
SCF Done: -734.772540556 Eh
Zero-point correction 0.195974 Eh
Thermal correction to Energy 0.211886 Eh
Thermal correction to Enthalpy 0.212831 Eh
Thermal correction to Gibbs Free Energy 0.149358 Eh
Sum of electronic and zero-point Energies -734.576567 Eh
Sum of electronic and thermal Energies -734.560654 Eh
Sum of electronic and thermal Enthalpies -734.559710 Eh
Sum of electronic and thermal Free Energies -734.623182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 4.7897 0.0669 4.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7017 -98.3288 -86.3638 0.0113 -0.0588 0.3407

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