GENERAL INFO

Title: 000188973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -607.122338722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4210 -0.9267 -0.1186 2.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1769 -65.1108 -73.0757 7.3645 -7.7680 -1.1246

JOB |

Energies

Energy Value Units
SCF Done: -607.122334638 Eh
Zero-point correction 0.170259 Eh
Thermal correction to Energy 0.182594 Eh
Thermal correction to Enthalpy 0.183538 Eh
Thermal correction to Gibbs Free Energy 0.132008 Eh
Sum of electronic and zero-point Energies -606.952076 Eh
Sum of electronic and thermal Energies -606.939741 Eh
Sum of electronic and thermal Enthalpies -606.938797 Eh
Sum of electronic and thermal Free Energies -606.990327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3660 -1.0013 0.3650 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7234 -63.7904 -72.5723 -10.0973 -5.1723 -1.1204

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