GENERAL INFO

Title: 000255526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5
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: -893.573217707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7388 -0.2496 0.9303 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6425 -106.9029 -106.1577 -11.4074 3.7026 -3.4151

JOB |

Energies

Energy Value Units
SCF Done: -893.573198209 Eh
Zero-point correction 0.210968 Eh
Thermal correction to Energy 0.228085 Eh
Thermal correction to Enthalpy 0.229029 Eh
Thermal correction to Gibbs Free Energy 0.161896 Eh
Sum of electronic and zero-point Energies -893.362230 Eh
Sum of electronic and thermal Energies -893.345113 Eh
Sum of electronic and thermal Enthalpies -893.344169 Eh
Sum of electronic and thermal Free Energies -893.411302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7298 -0.1813 -0.9822 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6790 -107.3992 -105.4587 11.0087 4.3383 3.4359

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