GENERAL INFO

Title: 000030804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20583
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: -886.338765505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9118 -2.9976 0.4875 3.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9758 -101.6260 -96.7841 -7.8458 2.1929 1.7694

JOB |

Energies

Energy Value Units
SCF Done: -886.338754975 Eh
Zero-point correction 0.160493 Eh
Thermal correction to Energy 0.175435 Eh
Thermal correction to Enthalpy 0.176379 Eh
Thermal correction to Gibbs Free Energy 0.116506 Eh
Sum of electronic and zero-point Energies -886.178262 Eh
Sum of electronic and thermal Energies -886.163320 Eh
Sum of electronic and thermal Enthalpies -886.162376 Eh
Sum of electronic and thermal Free Energies -886.222249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8376 -3.0585 0.0014 3.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8285 -101.7940 -96.3007 8.5333 0.0774 -0.0022

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