GENERAL INFO

Title: 000262351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO5
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: -817.423183011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7586 1.2801 1.9492 6.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6910 -80.7379 -94.3907 4.6140 2.2761 -0.1955

JOB |

Energies

Energy Value Units
SCF Done: -817.423193196 Eh
Zero-point correction 0.200737 Eh
Thermal correction to Energy 0.215788 Eh
Thermal correction to Enthalpy 0.216732 Eh
Thermal correction to Gibbs Free Energy 0.157553 Eh
Sum of electronic and zero-point Energies -817.222457 Eh
Sum of electronic and thermal Energies -817.207405 Eh
Sum of electronic and thermal Enthalpies -817.206461 Eh
Sum of electronic and thermal Free Energies -817.265640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7968 -1.1444 1.9202 6.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3736 -80.4918 -94.3044 4.0890 -2.4379 -0.1847

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