GENERAL INFO

Title: 000011439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7220
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: -360.219360738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.2996 0.0000 2.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5921 -34.5344 -38.6576 0.0006 0.0043 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -360.219360740 Eh
Zero-point correction 0.089937 Eh
Thermal correction to Energy 0.095914 Eh
Thermal correction to Enthalpy 0.096858 Eh
Thermal correction to Gibbs Free Energy 0.059716 Eh
Sum of electronic and zero-point Energies -360.129424 Eh
Sum of electronic and thermal Energies -360.123446 Eh
Sum of electronic and thermal Enthalpies -360.122502 Eh
Sum of electronic and thermal Free Energies -360.159645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.2996 0.0000 2.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5921 -34.6211 -38.6576 -0.0001 -0.0043 -0.0001

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