GENERAL INFO

Title: 000279256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4N2O3
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: -413.242619164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4820 -1.9124 -0.2485 2.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0239 -44.3659 -38.0509 7.3529 -8.0145 3.3141

JOB |

Energies

Energy Value Units
SCF Done: -413.242624483 Eh
Zero-point correction 0.075106 Eh
Thermal correction to Energy 0.081936 Eh
Thermal correction to Enthalpy 0.082880 Eh
Thermal correction to Gibbs Free Energy 0.043355 Eh
Sum of electronic and zero-point Energies -413.167518 Eh
Sum of electronic and thermal Energies -413.160689 Eh
Sum of electronic and thermal Enthalpies -413.159745 Eh
Sum of electronic and thermal Free Energies -413.199270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8520 1.7474 1.4615 2.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1015 -38.8111 -38.3589 -7.9735 2.0990 -3.0637

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