GENERAL INFO

Title: 000101030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81067
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: -398.251347253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7617 -0.0727 -0.0008 3.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5974 -44.1301 -49.0689 9.0455 0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -398.251345780 Eh
Zero-point correction 0.095362 Eh
Thermal correction to Energy 0.102053 Eh
Thermal correction to Enthalpy 0.102997 Eh
Thermal correction to Gibbs Free Energy 0.064175 Eh
Sum of electronic and zero-point Energies -398.155984 Eh
Sum of electronic and thermal Energies -398.149293 Eh
Sum of electronic and thermal Enthalpies -398.148349 Eh
Sum of electronic and thermal Free Energies -398.187171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7567 0.2075 0.0008 3.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6340 -44.7660 -49.0689 -8.6526 0.0000 0.0004

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