GENERAL INFO

Title: 000194245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -722.552333322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8354 1.5959 -3.7658 4.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5367 -93.5333 -81.2546 -8.5427 6.0889 5.3689

JOB |

Energies

Energy Value Units
SCF Done: -722.552307851 Eh
Zero-point correction 0.210605 Eh
Thermal correction to Energy 0.225197 Eh
Thermal correction to Enthalpy 0.226141 Eh
Thermal correction to Gibbs Free Energy 0.164227 Eh
Sum of electronic and zero-point Energies -722.341703 Eh
Sum of electronic and thermal Energies -722.327111 Eh
Sum of electronic and thermal Enthalpies -722.326166 Eh
Sum of electronic and thermal Free Energies -722.388081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8422 -1.9353 3.5995 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2251 -94.3944 -80.5689 8.6589 -4.6602 4.2564

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