GENERAL INFO

Title: 000042013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27033
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: -797.714906451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2665 4.2485 -1.8126 4.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8403 -73.3750 -97.3811 -1.5050 5.2683 -2.1513

JOB |

Energies

Energy Value Units
SCF Done: -797.714907667 Eh
Zero-point correction 0.214419 Eh
Thermal correction to Energy 0.230760 Eh
Thermal correction to Enthalpy 0.231704 Eh
Thermal correction to Gibbs Free Energy 0.168152 Eh
Sum of electronic and zero-point Energies -797.500488 Eh
Sum of electronic and thermal Energies -797.484148 Eh
Sum of electronic and thermal Enthalpies -797.483203 Eh
Sum of electronic and thermal Free Energies -797.546756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3757 -4.2768 -1.6607 4.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1528 -74.5448 -96.8540 -2.1733 -5.7294 0.8355

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