GENERAL INFO

Title: 000045750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31643
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: -589.896342627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0930 1.5621 -2.0040 2.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3952 -67.2344 -70.7026 -14.6512 2.3575 -1.4322

JOB |

Energies

Energy Value Units
SCF Done: -589.896342192 Eh
Zero-point correction 0.157635 Eh
Thermal correction to Energy 0.169382 Eh
Thermal correction to Enthalpy 0.170326 Eh
Thermal correction to Gibbs Free Energy 0.119747 Eh
Sum of electronic and zero-point Energies -589.738707 Eh
Sum of electronic and thermal Energies -589.726961 Eh
Sum of electronic and thermal Enthalpies -589.726016 Eh
Sum of electronic and thermal Free Energies -589.776595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1005 1.4672 2.0741 2.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3141 -67.3877 -70.7527 14.3961 2.8515 1.5464

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