GENERAL INFO

Title: 000075936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -683.232695991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9529 -5.0049 0.0059 8.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0903 -79.7539 -82.1484 9.3792 0.0725 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -683.232697811 Eh
Zero-point correction 0.180863 Eh
Thermal correction to Energy 0.193549 Eh
Thermal correction to Enthalpy 0.194493 Eh
Thermal correction to Gibbs Free Energy 0.140919 Eh
Sum of electronic and zero-point Energies -683.051835 Eh
Sum of electronic and thermal Energies -683.039149 Eh
Sum of electronic and thermal Enthalpies -683.038205 Eh
Sum of electronic and thermal Free Energies -683.091779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0388 4.8833 -0.0010 8.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5366 -80.4058 -82.1481 -9.1567 -0.0663 0.0029

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