GENERAL INFO

Title: 000138660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 5
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: -911.889893818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7487 -2.7270 -2.1032 6.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6650 -120.8761 -103.7019 -7.2502 -3.5568 -5.0607

JOB |

Energies

Energy Value Units
SCF Done: -911.889868848 Eh
Zero-point correction 0.242738 Eh
Thermal correction to Energy 0.261343 Eh
Thermal correction to Enthalpy 0.262287 Eh
Thermal correction to Gibbs Free Energy 0.194250 Eh
Sum of electronic and zero-point Energies -911.647130 Eh
Sum of electronic and thermal Energies -911.628526 Eh
Sum of electronic and thermal Enthalpies -911.627582 Eh
Sum of electronic and thermal Free Energies -911.695619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3762 -0.6801 -1.9451 6.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5322 -124.4258 -104.1328 -3.5034 -1.7587 -6.5051

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