GENERAL INFO

Title: 000074616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -416.682965224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6086 -0.2508 2.7052 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3775 -38.0713 -47.3702 -0.0723 2.1588 0.5327

JOB |

Energies

Energy Value Units
SCF Done: -416.682976059 Eh
Zero-point correction 0.130366 Eh
Thermal correction to Energy 0.137907 Eh
Thermal correction to Enthalpy 0.138851 Eh
Thermal correction to Gibbs Free Energy 0.098399 Eh
Sum of electronic and zero-point Energies -416.552610 Eh
Sum of electronic and thermal Energies -416.545069 Eh
Sum of electronic and thermal Enthalpies -416.544125 Eh
Sum of electronic and thermal Free Energies -416.584577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8197 0.0004 -2.4969 3.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6677 -38.0475 -47.7405 0.1690 3.1495 0.0187

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