GENERAL INFO

Title: 000081396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 1
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: -341.467495249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8383 0.9736 -2.2254 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8188 -40.7409 -43.6788 -1.6301 2.8763 0.6578

JOB |

Energies

Energy Value Units
SCF Done: -341.467502106 Eh
Zero-point correction 0.123165 Eh
Thermal correction to Energy 0.130903 Eh
Thermal correction to Enthalpy 0.131847 Eh
Thermal correction to Gibbs Free Energy 0.091065 Eh
Sum of electronic and zero-point Energies -341.344337 Eh
Sum of electronic and thermal Energies -341.336599 Eh
Sum of electronic and thermal Enthalpies -341.335655 Eh
Sum of electronic and thermal Free Energies -341.376437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6071 -2.4967 -0.0119 2.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4081 -43.0653 -40.7236 -3.7205 0.0377 0.0128

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