GENERAL INFO

Title: 000036409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23802
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: -550.576053974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7804 -0.9437 0.1034 6.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2418 -59.9125 -64.8831 4.4040 0.2064 -0.6153

JOB |

Energies

Energy Value Units
SCF Done: -550.576059558 Eh
Zero-point correction 0.130231 Eh
Thermal correction to Energy 0.140246 Eh
Thermal correction to Enthalpy 0.141191 Eh
Thermal correction to Gibbs Free Energy 0.093849 Eh
Sum of electronic and zero-point Energies -550.445829 Eh
Sum of electronic and thermal Energies -550.435813 Eh
Sum of electronic and thermal Enthalpies -550.434869 Eh
Sum of electronic and thermal Free Energies -550.482211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7795 0.9527 -0.0032 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1442 -59.9073 -64.9579 4.5153 -0.0066 -0.0039

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