GENERAL INFO

Title: 000164022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100736
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: -912.076071347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9609 -0.0181 0.5690 1.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8190 -104.3678 -99.6062 -0.1834 -11.0371 -0.5694

JOB |

Energies

Energy Value Units
SCF Done: -912.076099044 Eh
Zero-point correction 0.248015 Eh
Thermal correction to Energy 0.264984 Eh
Thermal correction to Enthalpy 0.265928 Eh
Thermal correction to Gibbs Free Energy 0.202344 Eh
Sum of electronic and zero-point Energies -911.828084 Eh
Sum of electronic and thermal Energies -911.811115 Eh
Sum of electronic and thermal Enthalpies -911.810171 Eh
Sum of electronic and thermal Free Energies -911.873755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0402 -0.2930 0.2833 1.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8075 -96.7558 -107.2550 -0.2211 -9.7963 0.2830

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