GENERAL INFO

Title: 000002138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/409
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: -721.328001724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3534 2.2809 0.5799 2.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5699 -84.5912 -93.1437 -12.7702 -7.6430 -3.7431

JOB |

Energies

Energy Value Units
SCF Done: -721.328005391 Eh
Zero-point correction 0.186030 Eh
Thermal correction to Energy 0.200431 Eh
Thermal correction to Enthalpy 0.201376 Eh
Thermal correction to Gibbs Free Energy 0.141579 Eh
Sum of electronic and zero-point Energies -721.141976 Eh
Sum of electronic and thermal Energies -721.127574 Eh
Sum of electronic and thermal Enthalpies -721.126630 Eh
Sum of electronic and thermal Free Energies -721.186427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4001 -2.3031 0.4470 2.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2186 -88.6999 -88.7530 15.4647 1.5983 -5.4754

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