GENERAL INFO

Title: 000070261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47248
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: -398.239098738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 1.0564 0.0156 1.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2865 -35.8187 -45.7936 -0.0291 -0.0424 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -398.239098754 Eh
Zero-point correction 0.093390 Eh
Thermal correction to Energy 0.099856 Eh
Thermal correction to Enthalpy 0.100800 Eh
Thermal correction to Gibbs Free Energy 0.062693 Eh
Sum of electronic and zero-point Energies -398.145709 Eh
Sum of electronic and thermal Energies -398.139243 Eh
Sum of electronic and thermal Enthalpies -398.138299 Eh
Sum of electronic and thermal Free Energies -398.176406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 -1.0564 0.0199 1.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2865 -35.6556 -45.7932 0.0469 0.0120 -0.0491

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