GENERAL INFO

Title: 000075184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 O 4
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: -777.992046983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7080 2.2277 -0.1657 6.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0963 -78.9141 -98.6997 11.2421 0.9797 0.6297

JOB |

Energies

Energy Value Units
SCF Done: -777.992029215 Eh
Zero-point correction 0.159472 Eh
Thermal correction to Energy 0.172033 Eh
Thermal correction to Enthalpy 0.172977 Eh
Thermal correction to Gibbs Free Energy 0.120213 Eh
Sum of electronic and zero-point Energies -777.832558 Eh
Sum of electronic and thermal Energies -777.819996 Eh
Sum of electronic and thermal Enthalpies -777.819052 Eh
Sum of electronic and thermal Free Energies -777.871816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8514 3.7466 0.0240 6.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9872 -84.7805 -98.6804 -9.6691 -0.5172 1.2726

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