GENERAL INFO

Title: 000137624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -415.354790398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3315 -4.2833 0.0001 5.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4193 -47.4315 -45.9768 -0.9452 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -415.354781200 Eh
Zero-point correction 0.101574 Eh
Thermal correction to Energy 0.109020 Eh
Thermal correction to Enthalpy 0.109964 Eh
Thermal correction to Gibbs Free Energy 0.069890 Eh
Sum of electronic and zero-point Energies -415.253207 Eh
Sum of electronic and thermal Energies -415.245761 Eh
Sum of electronic and thermal Enthalpies -415.244817 Eh
Sum of electronic and thermal Free Energies -415.284891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4034 4.2265 -0.0001 5.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4879 -47.9440 -45.9767 0.7223 0.0000 0.0001

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