GENERAL INFO

Title: 000026066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -283.521767714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8839 -0.8776 0.2397 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1297 -34.2132 -34.2439 3.7133 3.1142 3.9374

JOB |

Energies

Energy Value Units
SCF Done: -283.521768756 Eh
Zero-point correction 0.064286 Eh
Thermal correction to Energy 0.069689 Eh
Thermal correction to Enthalpy 0.070633 Eh
Thermal correction to Gibbs Free Energy 0.035575 Eh
Sum of electronic and zero-point Energies -283.457483 Eh
Sum of electronic and thermal Energies -283.452080 Eh
Sum of electronic and thermal Enthalpies -283.451136 Eh
Sum of electronic and thermal Free Energies -283.486194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5669 -1.3160 -1.0717 3.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2754 -38.3175 -30.3385 -0.5896 4.0391 0.1204

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