GENERAL INFO

Title: 000123497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91291
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: -589.852664821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8299 1.4112 -0.3614 5.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4276 -68.7844 -70.9814 15.1518 -3.6067 -0.1022

JOB |

Energies

Energy Value Units
SCF Done: -589.852638142 Eh
Zero-point correction 0.158689 Eh
Thermal correction to Energy 0.170125 Eh
Thermal correction to Enthalpy 0.171069 Eh
Thermal correction to Gibbs Free Energy 0.119731 Eh
Sum of electronic and zero-point Energies -589.693949 Eh
Sum of electronic and thermal Energies -589.682513 Eh
Sum of electronic and thermal Enthalpies -589.681569 Eh
Sum of electronic and thermal Free Energies -589.732907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8845 1.2625 0.0148 5.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0085 -67.6071 -70.9171 -15.6797 0.0788 -0.0279

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