GENERAL INFO

Title: 000266712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O4
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: -760.878224222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8989 0.2223 -1.0569 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0796 -97.1992 -82.1323 -12.9662 -2.4718 -3.3922

JOB |

Energies

Energy Value Units
SCF Done: -760.878279391 Eh
Zero-point correction 0.228946 Eh
Thermal correction to Energy 0.244946 Eh
Thermal correction to Enthalpy 0.245890 Eh
Thermal correction to Gibbs Free Energy 0.186537 Eh
Sum of electronic and zero-point Energies -760.649333 Eh
Sum of electronic and thermal Energies -760.633334 Eh
Sum of electronic and thermal Enthalpies -760.632389 Eh
Sum of electronic and thermal Free Energies -760.691743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9005 -0.5344 0.9323 4.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6848 -94.2976 -84.5180 12.1946 5.6291 -6.3752

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