GENERAL INFO

Title: 000007337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -605.898699542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8980 1.7093 0.3657 8.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5638 -56.2653 -71.6665 -2.9833 -1.8184 2.1613

JOB |

Energies

Energy Value Units
SCF Done: -605.898686854 Eh
Zero-point correction 0.148691 Eh
Thermal correction to Energy 0.159680 Eh
Thermal correction to Enthalpy 0.160625 Eh
Thermal correction to Gibbs Free Energy 0.111961 Eh
Sum of electronic and zero-point Energies -605.749996 Eh
Sum of electronic and thermal Energies -605.739006 Eh
Sum of electronic and thermal Enthalpies -605.738062 Eh
Sum of electronic and thermal Free Energies -605.786726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9725 -1.3676 0.0037 8.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3157 -55.6694 -71.9260 2.3750 0.0200 0.0031

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