GENERAL INFO

Title: 000069975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49487
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: -398.195899176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6345 1.3492 0.2949 3.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5534 -44.6046 -48.8012 -2.3103 -0.0101 -0.3548

JOB |

Energies

Energy Value Units
SCF Done: -398.195908402 Eh
Zero-point correction 0.093891 Eh
Thermal correction to Energy 0.100180 Eh
Thermal correction to Enthalpy 0.101124 Eh
Thermal correction to Gibbs Free Energy 0.063675 Eh
Sum of electronic and zero-point Energies -398.102018 Eh
Sum of electronic and thermal Energies -398.095729 Eh
Sum of electronic and thermal Enthalpies -398.094785 Eh
Sum of electronic and thermal Free Energies -398.132233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5592 -1.5651 0.0030 3.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9496 -45.1836 -48.7719 -2.5773 -0.0029 -0.0073

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