GENERAL INFO

Title: 000023069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16315
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: -398.176946267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7544 -0.7986 0.0000 2.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6722 -35.5473 -48.8414 8.8551 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -398.176960652 Eh
Zero-point correction 0.094231 Eh
Thermal correction to Energy 0.100643 Eh
Thermal correction to Enthalpy 0.101587 Eh
Thermal correction to Gibbs Free Energy 0.063870 Eh
Sum of electronic and zero-point Energies -398.082730 Eh
Sum of electronic and thermal Energies -398.076318 Eh
Sum of electronic and thermal Enthalpies -398.075374 Eh
Sum of electronic and thermal Free Energies -398.113091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7168 0.9186 0.0000 2.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9073 -36.2806 -48.8413 9.5911 -0.0005 -0.0003

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