GENERAL INFO

Title: 000085254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 1 O 4
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: -434.227349302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1661 -0.6178 1.6139 2.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5851 -42.7697 -37.1222 -0.0598 5.8059 -1.5184

JOB |

Energies

Energy Value Units
SCF Done: -434.227349412 Eh
Zero-point correction 0.083440 Eh
Thermal correction to Energy 0.091246 Eh
Thermal correction to Enthalpy 0.092191 Eh
Thermal correction to Gibbs Free Energy 0.050417 Eh
Sum of electronic and zero-point Energies -434.143909 Eh
Sum of electronic and thermal Energies -434.136103 Eh
Sum of electronic and thermal Enthalpies -434.135159 Eh
Sum of electronic and thermal Free Energies -434.176932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1885 0.6353 1.5764 2.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7042 -42.7304 -37.3322 -0.1402 -5.8602 1.5709

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