GENERAL INFO

Title: 000088558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -551.868796677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6154 -0.8692 0.0002 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3813 -63.7711 -63.4153 -0.1556 -0.0027 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -551.868789870 Eh
Zero-point correction 0.152088 Eh
Thermal correction to Energy 0.161857 Eh
Thermal correction to Enthalpy 0.162802 Eh
Thermal correction to Gibbs Free Energy 0.116288 Eh
Sum of electronic and zero-point Energies -551.716701 Eh
Sum of electronic and thermal Energies -551.706932 Eh
Sum of electronic and thermal Enthalpies -551.705988 Eh
Sum of electronic and thermal Free Energies -551.752502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6313 -0.8392 0.0002 1.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7360 -63.7751 -63.4152 0.0364 -0.0034 0.0021

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