GENERAL INFO

Title: 000252679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5NO6
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: -889.033907955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2964 -0.3760 -0.0225 1.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4242 -103.6021 -94.2469 -18.1278 -0.0892 -0.2066

JOB |

Energies

Energy Value Units
SCF Done: -889.033908940 Eh
Zero-point correction 0.138360 Eh
Thermal correction to Energy 0.152077 Eh
Thermal correction to Enthalpy 0.153022 Eh
Thermal correction to Gibbs Free Energy 0.096009 Eh
Sum of electronic and zero-point Energies -888.895549 Eh
Sum of electronic and thermal Energies -888.881831 Eh
Sum of electronic and thermal Enthalpies -888.880887 Eh
Sum of electronic and thermal Free Energies -888.937900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2965 0.3767 0.0034 1.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4540 -103.6051 -94.2494 18.1154 -0.0064 -0.0118

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