GENERAL INFO

Title: 000139174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 4
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: -798.860186817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6992 5.1755 -0.0018 5.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2320 -86.6093 -92.5508 -5.2186 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -798.860184746 Eh
Zero-point correction 0.233746 Eh
Thermal correction to Energy 0.250657 Eh
Thermal correction to Enthalpy 0.251602 Eh
Thermal correction to Gibbs Free Energy 0.185024 Eh
Sum of electronic and zero-point Energies -798.626439 Eh
Sum of electronic and thermal Energies -798.609527 Eh
Sum of electronic and thermal Enthalpies -798.608583 Eh
Sum of electronic and thermal Free Energies -798.675161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7775 5.1491 -0.0018 5.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0845 -86.2998 -92.5508 -5.0673 -0.0004 -0.0001

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