GENERAL INFO

Title: 000034850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26889
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: -721.309259215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3457 1.4767 -0.6372 2.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5655 -84.5056 -88.1736 -6.2358 -5.4163 -4.2952

JOB |

Energies

Energy Value Units
SCF Done: -721.309208368 Eh
Zero-point correction 0.188316 Eh
Thermal correction to Energy 0.201559 Eh
Thermal correction to Enthalpy 0.202503 Eh
Thermal correction to Gibbs Free Energy 0.144810 Eh
Sum of electronic and zero-point Energies -721.120892 Eh
Sum of electronic and thermal Energies -721.107649 Eh
Sum of electronic and thermal Enthalpies -721.106705 Eh
Sum of electronic and thermal Free Energies -721.164398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3739 -1.3346 0.8206 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2246 -86.1134 -86.6138 7.2446 4.2846 -4.4797

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