GENERAL INFO

Title: 000276660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO3
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: -550.725038465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8752 6.2344 -0.1324 6.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2538 -70.7507 -64.4308 -5.4496 0.3958 0.0417

JOB |

Energies

Energy Value Units
SCF Done: -550.725037745 Eh
Zero-point correction 0.132245 Eh
Thermal correction to Energy 0.142264 Eh
Thermal correction to Enthalpy 0.143208 Eh
Thermal correction to Gibbs Free Energy 0.096338 Eh
Sum of electronic and zero-point Energies -550.592793 Eh
Sum of electronic and thermal Energies -550.582774 Eh
Sum of electronic and thermal Enthalpies -550.581829 Eh
Sum of electronic and thermal Free Energies -550.628700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9248 -6.2287 0.0007 6.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1565 -71.5376 -64.4411 5.2870 0.0011 0.0037

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