GENERAL INFO

Title: 000004455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 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: -923.064268408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1801 9.1493 -1.4400 9.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7671 -115.8280 -108.1587 -1.4114 4.3034 6.6573

JOB |

Energies

Energy Value Units
SCF Done: -923.064288907 Eh
Zero-point correction 0.212151 Eh
Thermal correction to Energy 0.229431 Eh
Thermal correction to Enthalpy 0.230375 Eh
Thermal correction to Gibbs Free Energy 0.166125 Eh
Sum of electronic and zero-point Energies -922.852138 Eh
Sum of electronic and thermal Energies -922.834858 Eh
Sum of electronic and thermal Enthalpies -922.833914 Eh
Sum of electronic and thermal Free Energies -922.898164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7346 -8.5680 -2.9212 9.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9478 -118.8111 -105.2618 4.6239 -0.2630 -0.4372

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