GENERAL INFO

Title: 000223770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O3
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: -647.668228536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2151 -4.5988 1.5098 4.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8404 -80.2587 -81.9625 10.2610 -3.1307 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -647.668229369 Eh
Zero-point correction 0.223749 Eh
Thermal correction to Energy 0.237042 Eh
Thermal correction to Enthalpy 0.237987 Eh
Thermal correction to Gibbs Free Energy 0.183414 Eh
Sum of electronic and zero-point Energies -647.444481 Eh
Sum of electronic and thermal Energies -647.431187 Eh
Sum of electronic and thermal Enthalpies -647.430243 Eh
Sum of electronic and thermal Free Energies -647.484815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1904 4.5553 -1.6542 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7002 -78.1296 -83.0467 -11.3664 0.0390 2.0240

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