GENERAL INFO

Title: 000095941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64693
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: -398.253720178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4992 1.7751 0.0006 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9777 -41.9631 -45.8984 8.3300 0.0000 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -398.253704589 Eh
Zero-point correction 0.093617 Eh
Thermal correction to Energy 0.100860 Eh
Thermal correction to Enthalpy 0.101804 Eh
Thermal correction to Gibbs Free Energy 0.061895 Eh
Sum of electronic and zero-point Energies -398.160088 Eh
Sum of electronic and thermal Energies -398.152845 Eh
Sum of electronic and thermal Enthalpies -398.151901 Eh
Sum of electronic and thermal Free Energies -398.191809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 -1.6370 -0.0001 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5396 -43.5554 -45.8982 -9.4341 0.0006 -0.0006

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