GENERAL INFO

Title: 000149278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 5
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: -886.250780191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8525 -1.2848 -1.6075 2.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9763 -102.9602 -104.6024 -18.3442 -16.7635 -4.7705

JOB |

Energies

Energy Value Units
SCF Done: -886.250809022 Eh
Zero-point correction 0.154361 Eh
Thermal correction to Energy 0.170797 Eh
Thermal correction to Enthalpy 0.171741 Eh
Thermal correction to Gibbs Free Energy 0.108074 Eh
Sum of electronic and zero-point Energies -886.096448 Eh
Sum of electronic and thermal Energies -886.080012 Eh
Sum of electronic and thermal Enthalpies -886.079068 Eh
Sum of electronic and thermal Free Energies -886.142735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2523 -1.6101 -0.0438 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5243 -99.6183 -99.1138 -21.6815 3.8129 0.2673

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