GENERAL INFO

Title: 000190264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116532
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: -683.309995805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5572 -0.5631 -0.0959 5.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7328 -71.2375 -84.6198 8.3293 1.0556 1.6591

JOB |

Energies

Energy Value Units
SCF Done: -683.310001545 Eh
Zero-point correction 0.182713 Eh
Thermal correction to Energy 0.196169 Eh
Thermal correction to Enthalpy 0.197113 Eh
Thermal correction to Gibbs Free Energy 0.140916 Eh
Sum of electronic and zero-point Energies -683.127288 Eh
Sum of electronic and thermal Energies -683.113832 Eh
Sum of electronic and thermal Enthalpies -683.112888 Eh
Sum of electronic and thermal Free Energies -683.169085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5796 -0.2856 -0.0087 5.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6480 -70.2363 -84.8218 8.4482 0.0135 0.0222

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