GENERAL INFO

Title: 000099847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63176
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: -550.591845692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2440 1.2418 -0.1278 4.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6637 -43.1781 -64.8354 -1.8608 0.5206 -0.7230

JOB |

Energies

Energy Value Units
SCF Done: -550.591850639 Eh
Zero-point correction 0.129853 Eh
Thermal correction to Energy 0.140013 Eh
Thermal correction to Enthalpy 0.140957 Eh
Thermal correction to Gibbs Free Energy 0.094391 Eh
Sum of electronic and zero-point Energies -550.461998 Eh
Sum of electronic and thermal Energies -550.451838 Eh
Sum of electronic and thermal Enthalpies -550.450894 Eh
Sum of electronic and thermal Free Energies -550.497460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9706 1.9508 0.0038 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0321 -44.9057 -64.8493 -8.5573 -0.0041 -0.0109

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