GENERAL INFO

Title: 000178371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 3
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: -473.337754041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8089 -0.0803 -0.5933 1.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4005 -55.1225 -53.3473 1.0379 0.3556 -3.1436

JOB |

Energies

Energy Value Units
SCF Done: -473.337773980 Eh
Zero-point correction 0.097892 Eh
Thermal correction to Energy 0.105585 Eh
Thermal correction to Enthalpy 0.106529 Eh
Thermal correction to Gibbs Free Energy 0.065108 Eh
Sum of electronic and zero-point Energies -473.239882 Eh
Sum of electronic and thermal Energies -473.232189 Eh
Sum of electronic and thermal Enthalpies -473.231245 Eh
Sum of electronic and thermal Free Energies -473.272666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7593 0.2982 0.6690 1.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2274 -57.0622 -51.3636 -0.8792 0.8557 -1.6167

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