GENERAL INFO

Title: 000098141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62120
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: -870.373818835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3938 -3.2059 -0.0012 3.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8475 -112.4664 -98.3977 11.0167 -0.0015 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -870.373815154 Eh
Zero-point correction 0.172860 Eh
Thermal correction to Energy 0.187836 Eh
Thermal correction to Enthalpy 0.188780 Eh
Thermal correction to Gibbs Free Energy 0.128664 Eh
Sum of electronic and zero-point Energies -870.200955 Eh
Sum of electronic and thermal Energies -870.185979 Eh
Sum of electronic and thermal Enthalpies -870.185035 Eh
Sum of electronic and thermal Free Energies -870.245151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3767 -3.2133 0.0020 3.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7113 -112.1545 -98.3976 -11.5559 0.0015 -0.0032

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