GENERAL INFO

Title: 000271298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172158
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: -760.873385273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2592 -1.1273 -5.1350 5.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1387 -87.6946 -94.3444 8.0610 20.7401 -1.2616

JOB |

Energies

Energy Value Units
SCF Done: -760.873312978 Eh
Zero-point correction 0.233207 Eh
Thermal correction to Energy 0.248169 Eh
Thermal correction to Enthalpy 0.249114 Eh
Thermal correction to Gibbs Free Energy 0.189410 Eh
Sum of electronic and zero-point Energies -760.640106 Eh
Sum of electronic and thermal Energies -760.625144 Eh
Sum of electronic and thermal Enthalpies -760.624199 Eh
Sum of electronic and thermal Free Energies -760.683903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 -2.2371 4.7619 5.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0357 -86.9947 -95.4891 -13.3821 17.7109 2.2273

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