GENERAL INFO

Title: 000075834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -742.321477536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5057 -1.6374 0.8520 6.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9123 -87.2059 -87.0288 1.9322 -2.0989 0.1374

JOB |

Energies

Energy Value Units
SCF Done: -742.321486276 Eh
Zero-point correction 0.195957 Eh
Thermal correction to Energy 0.210563 Eh
Thermal correction to Enthalpy 0.211508 Eh
Thermal correction to Gibbs Free Energy 0.151876 Eh
Sum of electronic and zero-point Energies -742.125529 Eh
Sum of electronic and thermal Energies -742.110923 Eh
Sum of electronic and thermal Enthalpies -742.109979 Eh
Sum of electronic and thermal Free Energies -742.169611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4274 -2.1009 0.0015 6.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6238 -86.9054 -86.9303 2.0251 -0.0173 -0.0021

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