GENERAL INFO

Title: 000100345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -645.099392867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4648 3.4828 -0.4913 11.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6531 -72.7898 -78.1879 -14.1500 0.5692 0.3111

JOB |

Energies

Energy Value Units
SCF Done: -645.099394666 Eh
Zero-point correction 0.174124 Eh
Thermal correction to Energy 0.187282 Eh
Thermal correction to Enthalpy 0.188227 Eh
Thermal correction to Gibbs Free Energy 0.133059 Eh
Sum of electronic and zero-point Energies -644.925271 Eh
Sum of electronic and thermal Energies -644.912112 Eh
Sum of electronic and thermal Enthalpies -644.911168 Eh
Sum of electronic and thermal Free Energies -644.966336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4882 3.4454 0.1050 11.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8369 -72.3842 -78.1450 14.2330 -0.0593 -0.1281

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