GENERAL INFO

Title: 000084450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -589.858298861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2354 -2.2527 -0.0543 7.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0402 -59.0062 -70.8593 -0.3023 0.1189 -0.1042

JOB |

Energies

Energy Value Units
SCF Done: -589.858309826 Eh
Zero-point correction 0.157367 Eh
Thermal correction to Energy 0.168386 Eh
Thermal correction to Enthalpy 0.169330 Eh
Thermal correction to Gibbs Free Energy 0.119951 Eh
Sum of electronic and zero-point Energies -589.700943 Eh
Sum of electronic and thermal Energies -589.689924 Eh
Sum of electronic and thermal Enthalpies -589.688980 Eh
Sum of electronic and thermal Free Energies -589.738359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2819 2.0978 0.0547 7.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1578 -59.0919 -70.8586 0.0230 -0.1183 -0.1290

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