GENERAL INFO

Title: 000057311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36013
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: -912.020877617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1598 0.4360 -0.0026 0.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4510 -106.8843 -107.6704 2.0042 -1.0042 -2.4663

JOB |

Energies

Energy Value Units
SCF Done: -912.020870065 Eh
Zero-point correction 0.244698 Eh
Thermal correction to Energy 0.263527 Eh
Thermal correction to Enthalpy 0.264472 Eh
Thermal correction to Gibbs Free Energy 0.195399 Eh
Sum of electronic and zero-point Energies -911.776172 Eh
Sum of electronic and thermal Energies -911.757343 Eh
Sum of electronic and thermal Enthalpies -911.756399 Eh
Sum of electronic and thermal Free Energies -911.825471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 0.4304 0.0247 0.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6960 -106.5775 -107.8404 1.2247 -2.8875 -2.5123

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