GENERAL INFO

Title: 000061420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 N 2 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: -488.281715146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 -5.1094 0.1836 5.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4572 -46.3780 -48.3477 -0.0006 -2.9877 -0.0519

JOB |

Energies

Energy Value Units
SCF Done: -488.281721844 Eh
Zero-point correction 0.077684 Eh
Thermal correction to Energy 0.085593 Eh
Thermal correction to Enthalpy 0.086537 Eh
Thermal correction to Gibbs Free Energy 0.042683 Eh
Sum of electronic and zero-point Energies -488.204038 Eh
Sum of electronic and thermal Energies -488.196129 Eh
Sum of electronic and thermal Enthalpies -488.195185 Eh
Sum of electronic and thermal Free Energies -488.239039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.1990 5.1091 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2659 -47.5337 -42.0450 -0.3100 -0.0005 -0.2007

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