GENERAL INFO

Title: 000182881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 4
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: -797.606800002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9476 -2.9200 0.1585 4.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8283 -99.9722 -93.7500 -19.0705 0.9812 -1.5599

JOB |

Energies

Energy Value Units
SCF Done: -797.606793284 Eh
Zero-point correction 0.212045 Eh
Thermal correction to Energy 0.226190 Eh
Thermal correction to Enthalpy 0.227135 Eh
Thermal correction to Gibbs Free Energy 0.170504 Eh
Sum of electronic and zero-point Energies -797.394749 Eh
Sum of electronic and thermal Energies -797.380603 Eh
Sum of electronic and thermal Enthalpies -797.379659 Eh
Sum of electronic and thermal Free Energies -797.436290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0294 2.8393 0.0218 4.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6787 -100.2471 -93.8170 -19.0087 0.0230 0.0412

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