GENERAL INFO

Title: 000179103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -870.348676580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1705 8.1126 5.4927 9.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8014 -98.4807 -97.0318 9.4116 -14.8813 -6.6722

JOB |

Energies

Energy Value Units
SCF Done: -870.348694338 Eh
Zero-point correction 0.172182 Eh
Thermal correction to Energy 0.187295 Eh
Thermal correction to Enthalpy 0.188239 Eh
Thermal correction to Gibbs Free Energy 0.129888 Eh
Sum of electronic and zero-point Energies -870.176512 Eh
Sum of electronic and thermal Energies -870.161400 Eh
Sum of electronic and thermal Enthalpies -870.160456 Eh
Sum of electronic and thermal Free Energies -870.218806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3650 9.7815 0.4424 9.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0202 -102.7549 -93.2358 0.6347 -19.1273 -1.8097

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