GENERAL INFO

Title: 000192299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 2
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: -437.457697246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3687 3.6262 -0.1819 4.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6409 -56.4460 -52.2036 -6.3652 -0.4189 1.9964

JOB |

Energies

Energy Value Units
SCF Done: -437.457676135 Eh
Zero-point correction 0.121642 Eh
Thermal correction to Energy 0.129659 Eh
Thermal correction to Enthalpy 0.130603 Eh
Thermal correction to Gibbs Free Energy 0.088300 Eh
Sum of electronic and zero-point Energies -437.336035 Eh
Sum of electronic and thermal Energies -437.328018 Eh
Sum of electronic and thermal Enthalpies -437.327073 Eh
Sum of electronic and thermal Free Energies -437.369376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3685 3.6225 -0.2502 4.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4629 -56.3652 -52.4239 -6.3795 0.6801 1.5312

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