GENERAL INFO

Title: 000256123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5NO5
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: -775.932264955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6755 6.2520 0.0840 6.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1508 -81.6486 -84.5098 -2.3462 0.1985 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -775.932266424 Eh
Zero-point correction 0.130285 Eh
Thermal correction to Energy 0.142280 Eh
Thermal correction to Enthalpy 0.143224 Eh
Thermal correction to Gibbs Free Energy 0.091587 Eh
Sum of electronic and zero-point Energies -775.801981 Eh
Sum of electronic and thermal Energies -775.789987 Eh
Sum of electronic and thermal Enthalpies -775.789043 Eh
Sum of electronic and thermal Free Energies -775.840680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 -6.2537 0.0008 6.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3404 -81.3198 -84.5051 2.6606 0.0003 0.0048

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