GENERAL INFO

Title: 000017549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 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: -832.327622309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6757 -2.5250 -1.7461 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6119 -87.0791 -91.6828 12.2326 9.8055 0.4874

JOB |

Energies

Energy Value Units
SCF Done: -832.327626804 Eh
Zero-point correction 0.167514 Eh
Thermal correction to Energy 0.182086 Eh
Thermal correction to Enthalpy 0.183030 Eh
Thermal correction to Gibbs Free Energy 0.122649 Eh
Sum of electronic and zero-point Energies -832.160113 Eh
Sum of electronic and thermal Energies -832.145541 Eh
Sum of electronic and thermal Enthalpies -832.144597 Eh
Sum of electronic and thermal Free Energies -832.204978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8185 -2.8628 -0.3991 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5442 -89.8185 -90.8419 17.0662 1.8593 -1.1846

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