GENERAL INFO

Title: 000093493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -797.572983971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3954 1.2747 0.0514 3.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9362 -95.0891 -94.2937 31.4073 -0.4089 2.2920

JOB |

Energies

Energy Value Units
SCF Done: -797.572993526 Eh
Zero-point correction 0.212065 Eh
Thermal correction to Energy 0.227275 Eh
Thermal correction to Enthalpy 0.228219 Eh
Thermal correction to Gibbs Free Energy 0.167491 Eh
Sum of electronic and zero-point Energies -797.360929 Eh
Sum of electronic and thermal Energies -797.345719 Eh
Sum of electronic and thermal Enthalpies -797.344775 Eh
Sum of electronic and thermal Free Energies -797.405503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3814 1.3036 0.1472 3.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2893 -95.9567 -93.9708 31.4551 2.0142 2.1493

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