GENERAL INFO

Title: 000104239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -590.310992075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2174 1.3143 -0.5176 6.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1643 -42.8839 -64.4649 2.7678 1.7156 -0.5791

JOB |

Energies

Energy Value Units
SCF Done: -590.310986358 Eh
Zero-point correction 0.173749 Eh
Thermal correction to Energy 0.184948 Eh
Thermal correction to Enthalpy 0.185892 Eh
Thermal correction to Gibbs Free Energy 0.135915 Eh
Sum of electronic and zero-point Energies -590.137237 Eh
Sum of electronic and thermal Energies -590.126039 Eh
Sum of electronic and thermal Enthalpies -590.125094 Eh
Sum of electronic and thermal Free Energies -590.175072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9039 1.8922 0.0757 6.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2310 -42.4723 -64.2699 -3.3284 2.9254 0.7396

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