GENERAL INFO

Title: 000010935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -358.990379472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.6376 0.0001 1.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8093 -31.7913 -39.8839 0.0010 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -358.990379471 Eh
Zero-point correction 0.066335 Eh
Thermal correction to Energy 0.071775 Eh
Thermal correction to Enthalpy 0.072719 Eh
Thermal correction to Gibbs Free Energy 0.037106 Eh
Sum of electronic and zero-point Energies -358.924045 Eh
Sum of electronic and thermal Energies -358.918605 Eh
Sum of electronic and thermal Enthalpies -358.917660 Eh
Sum of electronic and thermal Free Energies -358.953273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.6376 0.0001 1.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8093 -31.6979 -39.8839 0.0000 -0.0008 0.0001

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