GENERAL INFO

Title: 000072997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -589.948794900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8668 -5.7356 -1.3026 7.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5588 -66.8372 -76.7518 -4.3910 6.0101 -0.2402

JOB |

Energies

Energy Value Units
SCF Done: -589.948747279 Eh
Zero-point correction 0.158680 Eh
Thermal correction to Energy 0.170689 Eh
Thermal correction to Enthalpy 0.171633 Eh
Thermal correction to Gibbs Free Energy 0.119931 Eh
Sum of electronic and zero-point Energies -589.790068 Eh
Sum of electronic and thermal Energies -589.778058 Eh
Sum of electronic and thermal Enthalpies -589.777114 Eh
Sum of electronic and thermal Free Energies -589.828817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0176 4.8592 -0.8665 7.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5724 -69.0622 -76.6191 0.4568 -5.8235 -0.5314

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