GENERAL INFO

Title: 000247394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5NO4
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: -700.615898157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0030 -1.2903 0.0030 3.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6377 -77.3328 -79.2574 9.4564 -0.0742 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -700.615897915 Eh
Zero-point correction 0.122858 Eh
Thermal correction to Energy 0.135167 Eh
Thermal correction to Enthalpy 0.136111 Eh
Thermal correction to Gibbs Free Energy 0.080204 Eh
Sum of electronic and zero-point Energies -700.493040 Eh
Sum of electronic and thermal Energies -700.480731 Eh
Sum of electronic and thermal Enthalpies -700.479787 Eh
Sum of electronic and thermal Free Energies -700.535694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0121 1.2690 0.0004 3.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5174 -77.5034 -79.2572 -9.5766 0.0016 0.0020

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