GENERAL INFO

Title: 000102501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -721.562422112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 4.9805 0.4650 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6257 -82.4138 -87.8307 1.3451 -9.9208 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -721.562428747 Eh
Zero-point correction 0.201316 Eh
Thermal correction to Energy 0.215663 Eh
Thermal correction to Enthalpy 0.216607 Eh
Thermal correction to Gibbs Free Energy 0.159273 Eh
Sum of electronic and zero-point Energies -721.361113 Eh
Sum of electronic and thermal Energies -721.346766 Eh
Sum of electronic and thermal Enthalpies -721.345822 Eh
Sum of electronic and thermal Free Energies -721.403156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 5.0034 -0.0010 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6631 -82.2553 -86.7332 0.0042 -10.6270 0.0079

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