GENERAL INFO

Title: 000033632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21722
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: -721.294117795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8717 0.6076 -0.0446 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3557 -81.4545 -88.3590 -0.3768 -0.0542 -0.2591

JOB |

Energies

Energy Value Units
SCF Done: -721.294112074 Eh
Zero-point correction 0.189481 Eh
Thermal correction to Energy 0.201390 Eh
Thermal correction to Enthalpy 0.202335 Eh
Thermal correction to Gibbs Free Energy 0.149992 Eh
Sum of electronic and zero-point Energies -721.104631 Eh
Sum of electronic and thermal Energies -721.092722 Eh
Sum of electronic and thermal Enthalpies -721.091777 Eh
Sum of electronic and thermal Free Energies -721.144120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8756 0.5975 0.0055 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5240 -81.4076 -88.3660 0.3258 -0.1247 -0.0754

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