GENERAL INFO

Title: 000084114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -395.569562982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5499 4.3360 1.9901 9.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9777 -42.5984 -48.0759 -4.9614 -2.2466 0.0268

JOB |

Energies

Energy Value Units
SCF Done: -395.569567129 Eh
Zero-point correction 0.115101 Eh
Thermal correction to Energy 0.124239 Eh
Thermal correction to Enthalpy 0.125183 Eh
Thermal correction to Gibbs Free Energy 0.080542 Eh
Sum of electronic and zero-point Energies -395.454466 Eh
Sum of electronic and thermal Energies -395.445328 Eh
Sum of electronic and thermal Enthalpies -395.444384 Eh
Sum of electronic and thermal Free Energies -395.489025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2739 5.2347 0.0014 9.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3582 -43.7641 -47.6650 -6.8872 0.0139 0.0199

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