GENERAL INFO

Title: 000013843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9728
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: -360.153884960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7341 -0.1608 -0.0009 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2466 -41.4071 -38.4876 -10.7907 0.0030 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -360.153885369 Eh
Zero-point correction 0.085219 Eh
Thermal correction to Energy 0.092310 Eh
Thermal correction to Enthalpy 0.093254 Eh
Thermal correction to Gibbs Free Energy 0.052666 Eh
Sum of electronic and zero-point Energies -360.068666 Eh
Sum of electronic and thermal Energies -360.061575 Eh
Sum of electronic and thermal Enthalpies -360.060631 Eh
Sum of electronic and thermal Free Energies -360.101219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7387 -0.0330 -0.0009 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9802 -42.4348 -38.4876 -11.1863 0.0029 -0.0013

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