GENERAL INFO

Title: 000069108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -398.235282704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5009 2.9373 -0.0036 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3445 -42.2511 -49.0673 9.0407 -0.0069 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -398.235283771 Eh
Zero-point correction 0.095006 Eh
Thermal correction to Energy 0.101813 Eh
Thermal correction to Enthalpy 0.102757 Eh
Thermal correction to Gibbs Free Energy 0.063783 Eh
Sum of electronic and zero-point Energies -398.140278 Eh
Sum of electronic and thermal Energies -398.133471 Eh
Sum of electronic and thermal Enthalpies -398.132527 Eh
Sum of electronic and thermal Free Energies -398.171501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4790 -2.9558 0.0015 3.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8686 -42.6647 -49.0673 8.9390 -0.0017 0.0019

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