GENERAL INFO

Title: 000077373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48070
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: -416.566241220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2795 0.0351 0.2501 6.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4659 -47.7574 -45.5135 0.0036 1.0802 -0.4367

JOB |

Energies

Energy Value Units
SCF Done: -416.566252827 Eh
Zero-point correction 0.128550 Eh
Thermal correction to Energy 0.136051 Eh
Thermal correction to Enthalpy 0.136996 Eh
Thermal correction to Gibbs Free Energy 0.096017 Eh
Sum of electronic and zero-point Energies -416.437703 Eh
Sum of electronic and thermal Energies -416.430201 Eh
Sum of electronic and thermal Enthalpies -416.429257 Eh
Sum of electronic and thermal Free Energies -416.470236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2846 -0.0076 -0.0086 6.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8278 -47.7736 -45.4272 0.0005 -0.0690 -0.3861

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