GENERAL INFO

Title: 000082005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 3
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: -683.330422870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3305 4.8256 -0.0812 5.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3565 -73.3357 -85.3317 17.7624 -0.1615 -0.1328

JOB |

Energies

Energy Value Units
SCF Done: -683.330426303 Eh
Zero-point correction 0.183418 Eh
Thermal correction to Energy 0.196332 Eh
Thermal correction to Enthalpy 0.197276 Eh
Thermal correction to Gibbs Free Energy 0.142979 Eh
Sum of electronic and zero-point Energies -683.147009 Eh
Sum of electronic and thermal Energies -683.134094 Eh
Sum of electronic and thermal Enthalpies -683.133150 Eh
Sum of electronic and thermal Free Energies -683.187448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5657 -4.7053 -0.0396 5.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1303 -74.7176 -85.3338 -16.6760 -0.1757 -0.0269

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