GENERAL INFO

Title: 000213088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125017
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: -760.791615763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3169 0.0635 -0.3669 3.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5766 -83.9403 -88.6962 6.2424 10.5846 4.7539

JOB |

Energies

Energy Value Units
SCF Done: -760.791608263 Eh
Zero-point correction 0.228129 Eh
Thermal correction to Energy 0.245456 Eh
Thermal correction to Enthalpy 0.246400 Eh
Thermal correction to Gibbs Free Energy 0.180871 Eh
Sum of electronic and zero-point Energies -760.563479 Eh
Sum of electronic and thermal Energies -760.546153 Eh
Sum of electronic and thermal Enthalpies -760.545209 Eh
Sum of electronic and thermal Free Energies -760.610738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3021 -0.4723 -0.1294 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0757 -84.6246 -88.6532 6.7340 10.9923 2.7723

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