GENERAL INFO

Title: 000137165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71212
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: -437.411652437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1274 -0.0005 -1.2774 7.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2022 -44.5256 -54.3776 0.0039 6.6751 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -437.411663724 Eh
Zero-point correction 0.121049 Eh
Thermal correction to Energy 0.129404 Eh
Thermal correction to Enthalpy 0.130348 Eh
Thermal correction to Gibbs Free Energy 0.087622 Eh
Sum of electronic and zero-point Energies -437.290615 Eh
Sum of electronic and thermal Energies -437.282260 Eh
Sum of electronic and thermal Enthalpies -437.281316 Eh
Sum of electronic and thermal Free Energies -437.324042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1759 0.0000 0.9671 7.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8678 -44.5256 -55.0442 0.0002 -6.6812 0.0000

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