GENERAL INFO

Title: 000170612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -836.000109263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5379 1.3694 -1.7959 3.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7027 -83.2093 -98.0620 -2.6822 -0.3620 0.9556

JOB |

Energies

Energy Value Units
SCF Done: -836.000121319 Eh
Zero-point correction 0.236360 Eh
Thermal correction to Energy 0.252832 Eh
Thermal correction to Enthalpy 0.253776 Eh
Thermal correction to Gibbs Free Energy 0.190546 Eh
Sum of electronic and zero-point Energies -835.763761 Eh
Sum of electronic and thermal Energies -835.747289 Eh
Sum of electronic and thermal Enthalpies -835.746345 Eh
Sum of electronic and thermal Free Energies -835.809576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1974 -0.7078 2.4923 3.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4050 -84.8659 -96.1583 1.3799 -1.1853 -5.0029

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