GENERAL INFO

Title: 000043365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -796.417470973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7612 -6.4407 -0.0014 6.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4902 -86.7503 -94.0208 -9.7157 -0.0033 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -796.417475022 Eh
Zero-point correction 0.190790 Eh
Thermal correction to Energy 0.204551 Eh
Thermal correction to Enthalpy 0.205496 Eh
Thermal correction to Gibbs Free Energy 0.150372 Eh
Sum of electronic and zero-point Energies -796.226685 Eh
Sum of electronic and thermal Energies -796.212924 Eh
Sum of electronic and thermal Enthalpies -796.211979 Eh
Sum of electronic and thermal Free Energies -796.267103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6395 6.4729 0.0014 6.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9185 -88.1518 -94.0209 9.3321 0.0025 -0.0066

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