GENERAL INFO

Title: 000272124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO3
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: -549.443711925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4674 6.0901 0.0027 6.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9675 -58.0624 -62.0510 -0.9415 -0.0079 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -549.443705871 Eh
Zero-point correction 0.110596 Eh
Thermal correction to Energy 0.118764 Eh
Thermal correction to Enthalpy 0.119708 Eh
Thermal correction to Gibbs Free Energy 0.077317 Eh
Sum of electronic and zero-point Energies -549.333110 Eh
Sum of electronic and thermal Energies -549.324942 Eh
Sum of electronic and thermal Enthalpies -549.323998 Eh
Sum of electronic and thermal Free Energies -549.366389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3305 6.0991 -0.0027 6.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9104 -58.1377 -62.0510 1.4509 -0.0077 0.0059

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