GENERAL INFO

Title: 000001217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1046
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: -589.943555397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7770 -1.5038 -1.0488 3.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7869 -72.1035 -65.9870 -3.3542 -1.7553 2.5219

JOB |

Energies

Energy Value Units
SCF Done: -589.943533655 Eh
Zero-point correction 0.159715 Eh
Thermal correction to Energy 0.171227 Eh
Thermal correction to Enthalpy 0.172171 Eh
Thermal correction to Gibbs Free Energy 0.121225 Eh
Sum of electronic and zero-point Energies -589.783819 Eh
Sum of electronic and thermal Energies -589.772307 Eh
Sum of electronic and thermal Enthalpies -589.771362 Eh
Sum of electronic and thermal Free Energies -589.822308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6054 2.0571 -0.2352 3.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1181 -69.3059 -69.3312 -2.9530 0.3561 -3.9689

Report data Creative Commons License
This HTML file Creative Commons License