GENERAL INFO

Title: 000008385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -754.882643118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5419 4.4476 0.7975 5.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8550 -82.1221 -79.1639 -3.9046 -5.3219 3.0003

JOB |

Energies

Energy Value Units
SCF Done: -754.882642116 Eh
Zero-point correction 0.132338 Eh
Thermal correction to Energy 0.144715 Eh
Thermal correction to Enthalpy 0.145659 Eh
Thermal correction to Gibbs Free Energy 0.092899 Eh
Sum of electronic and zero-point Energies -754.750304 Eh
Sum of electronic and thermal Energies -754.737928 Eh
Sum of electronic and thermal Enthalpies -754.736983 Eh
Sum of electronic and thermal Free Energies -754.789743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7607 -4.1885 -1.1299 5.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8027 -83.6158 -79.6113 3.2642 6.6256 1.5508

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