GENERAL INFO

Title: 000289650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183226
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: -760.836044422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9967 -5.5934 3.2677 7.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6928 -90.5255 -89.9662 -9.1606 6.0270 -2.1308

JOB |

Energies

Energy Value Units
SCF Done: -760.836033835 Eh
Zero-point correction 0.233116 Eh
Thermal correction to Energy 0.248251 Eh
Thermal correction to Enthalpy 0.249195 Eh
Thermal correction to Gibbs Free Energy 0.188491 Eh
Sum of electronic and zero-point Energies -760.602918 Eh
Sum of electronic and thermal Energies -760.587783 Eh
Sum of electronic and thermal Enthalpies -760.586838 Eh
Sum of electronic and thermal Free Energies -760.647543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9855 -5.1381 3.9559 7.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2726 -91.0991 -89.3446 -7.6453 5.8762 -2.0580

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