GENERAL INFO

Title: 000065138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -950.191788665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2456 0.6336 -4.3717 5.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3949 -106.8350 -116.2570 14.5972 -0.7734 6.0900

JOB |

Energies

Energy Value Units
SCF Done: -950.191740306 Eh
Zero-point correction 0.252108 Eh
Thermal correction to Energy 0.271198 Eh
Thermal correction to Enthalpy 0.272142 Eh
Thermal correction to Gibbs Free Energy 0.200313 Eh
Sum of electronic and zero-point Energies -949.939632 Eh
Sum of electronic and thermal Energies -949.920542 Eh
Sum of electronic and thermal Enthalpies -949.919598 Eh
Sum of electronic and thermal Free Energies -949.991427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2405 -0.3710 -4.4054 5.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5992 -106.8183 -117.5495 12.9760 1.4789 -5.0497

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