GENERAL INFO

Title: 000049289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29831
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: -645.257615156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8720 0.0551 0.1780 0.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4849 -84.1990 -71.5466 0.6300 -1.1104 -0.5437

JOB |

Energies

Energy Value Units
SCF Done: -645.257645356 Eh
Zero-point correction 0.176124 Eh
Thermal correction to Energy 0.188794 Eh
Thermal correction to Enthalpy 0.189739 Eh
Thermal correction to Gibbs Free Energy 0.136767 Eh
Sum of electronic and zero-point Energies -645.081521 Eh
Sum of electronic and thermal Energies -645.068851 Eh
Sum of electronic and thermal Enthalpies -645.067907 Eh
Sum of electronic and thermal Free Energies -645.120879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 -0.0279 -0.1308 0.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3343 -80.6061 -75.1613 0.6099 1.8909 5.5744

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