GENERAL INFO

Title: 000029083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -721.374221567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2682 0.9311 -0.2000 3.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7436 -95.3449 -86.6126 9.5162 0.4353 -5.5609

JOB |

Energies

Energy Value Units
SCF Done: -721.374194964 Eh
Zero-point correction 0.190774 Eh
Thermal correction to Energy 0.203422 Eh
Thermal correction to Enthalpy 0.204366 Eh
Thermal correction to Gibbs Free Energy 0.150662 Eh
Sum of electronic and zero-point Energies -721.183421 Eh
Sum of electronic and thermal Energies -721.170773 Eh
Sum of electronic and thermal Enthalpies -721.169829 Eh
Sum of electronic and thermal Free Energies -721.223533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1462 -1.2396 0.3904 3.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2155 -94.6016 -85.8642 -10.3991 -0.3268 -4.9397

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