GENERAL INFO

Title: 000050974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 5
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: -797.853266471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5473 1.4692 -2.5690 3.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5622 -98.2572 -90.7814 -20.2090 -2.3651 6.6253

JOB |

Energies

Energy Value Units
SCF Done: -797.853219520 Eh
Zero-point correction 0.225037 Eh
Thermal correction to Energy 0.242050 Eh
Thermal correction to Enthalpy 0.242995 Eh
Thermal correction to Gibbs Free Energy 0.175756 Eh
Sum of electronic and zero-point Energies -797.628182 Eh
Sum of electronic and thermal Energies -797.611169 Eh
Sum of electronic and thermal Enthalpies -797.610225 Eh
Sum of electronic and thermal Free Energies -797.677464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0724 2.4691 -1.7196 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3950 -95.8425 -87.5182 -19.0222 -10.4095 1.7273

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