GENERAL INFO

Title: 000000974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 O 3
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: -358.045173150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6497 -2.5657 0.0003 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9685 -37.4722 -34.2227 11.0428 0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -358.045171360 Eh
Zero-point correction 0.059028 Eh
Thermal correction to Energy 0.064858 Eh
Thermal correction to Enthalpy 0.065802 Eh
Thermal correction to Gibbs Free Energy 0.029402 Eh
Sum of electronic and zero-point Energies -357.986144 Eh
Sum of electronic and thermal Energies -357.980313 Eh
Sum of electronic and thermal Enthalpies -357.979369 Eh
Sum of electronic and thermal Free Energies -358.015769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2691 2.6331 0.0003 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0018 -40.4972 -34.2226 9.0316 -0.0007 0.0006

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