GENERAL INFO

Title: 000193602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -360.174067134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2201 -1.0921 0.0008 2.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6063 -43.6358 -38.5383 9.1158 0.0138 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -360.174057698 Eh
Zero-point correction 0.087321 Eh
Thermal correction to Energy 0.093714 Eh
Thermal correction to Enthalpy 0.094658 Eh
Thermal correction to Gibbs Free Energy 0.057070 Eh
Sum of electronic and zero-point Energies -360.086737 Eh
Sum of electronic and thermal Energies -360.080344 Eh
Sum of electronic and thermal Enthalpies -360.079400 Eh
Sum of electronic and thermal Free Energies -360.116987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1470 1.2296 0.0021 2.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5853 -44.7192 -38.5380 8.9626 -0.0058 0.0005

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