GENERAL INFO

Title: 000199028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 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: -817.555704304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 3.7581 0.1659 3.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0919 -77.5260 -88.6063 1.3765 -7.1214 -1.3850

JOB |

Energies

Energy Value Units
SCF Done: -817.555713700 Eh
Zero-point correction 0.201055 Eh
Thermal correction to Energy 0.216941 Eh
Thermal correction to Enthalpy 0.217885 Eh
Thermal correction to Gibbs Free Energy 0.154972 Eh
Sum of electronic and zero-point Energies -817.354658 Eh
Sum of electronic and thermal Energies -817.338773 Eh
Sum of electronic and thermal Enthalpies -817.337828 Eh
Sum of electronic and thermal Free Energies -817.400741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4136 -3.5952 -0.6259 3.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1238 -77.0339 -88.9273 0.3999 7.1915 -0.3790

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