GENERAL INFO

Title: 000072877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -550.698903628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8413 1.3819 2.9685 3.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7479 -40.1360 -68.4218 4.0735 8.5369 0.1142

JOB |

Energies

Energy Value Units
SCF Done: -550.698897287 Eh
Zero-point correction 0.131508 Eh
Thermal correction to Energy 0.141826 Eh
Thermal correction to Enthalpy 0.142770 Eh
Thermal correction to Gibbs Free Energy 0.095703 Eh
Sum of electronic and zero-point Energies -550.567389 Eh
Sum of electronic and thermal Energies -550.557072 Eh
Sum of electronic and thermal Enthalpies -550.556127 Eh
Sum of electronic and thermal Free Energies -550.603194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9249 -1.2186 -2.9868 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1722 -40.8632 -66.8162 -4.7355 -8.4139 1.9637

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