GENERAL INFO

Title: 000097444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -628.028917996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0842 1.3673 1.4079 2.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8521 -73.6615 -77.6021 -20.3091 -9.7853 1.0285

JOB |

Energies

Energy Value Units
SCF Done: -628.028902999 Eh
Zero-point correction 0.165271 Eh
Thermal correction to Energy 0.177765 Eh
Thermal correction to Enthalpy 0.178710 Eh
Thermal correction to Gibbs Free Energy 0.124606 Eh
Sum of electronic and zero-point Energies -627.863632 Eh
Sum of electronic and thermal Energies -627.851138 Eh
Sum of electronic and thermal Enthalpies -627.850193 Eh
Sum of electronic and thermal Free Energies -627.904297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1772 1.6220 0.9073 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4048 -71.5363 -77.5563 -22.7965 -3.1206 0.2102

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