GENERAL INFO

Title: 000028115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18065
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: -398.236892706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8296 -2.5934 -0.0002 5.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1177 -35.1894 -48.9120 10.2881 0.0017 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -398.236889306 Eh
Zero-point correction 0.095070 Eh
Thermal correction to Energy 0.101605 Eh
Thermal correction to Enthalpy 0.102549 Eh
Thermal correction to Gibbs Free Energy 0.064563 Eh
Sum of electronic and zero-point Energies -398.141819 Eh
Sum of electronic and thermal Energies -398.135284 Eh
Sum of electronic and thermal Enthalpies -398.134340 Eh
Sum of electronic and thermal Free Energies -398.172327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6414 -2.9170 -0.0002 5.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4439 -36.7150 -48.9117 11.1229 0.0015 -0.0002

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