GENERAL INFO

Title: 000114849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 3 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: -471.911439971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9475 -0.0839 -0.0002 0.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6785 -58.9763 -53.0591 12.8220 0.0103 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -471.911453790 Eh
Zero-point correction 0.141728 Eh
Thermal correction to Energy 0.151808 Eh
Thermal correction to Enthalpy 0.152752 Eh
Thermal correction to Gibbs Free Energy 0.106619 Eh
Sum of electronic and zero-point Energies -471.769726 Eh
Sum of electronic and thermal Energies -471.759646 Eh
Sum of electronic and thermal Enthalpies -471.758702 Eh
Sum of electronic and thermal Free Energies -471.804835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8026 -0.5100 -0.0011 0.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7045 -67.9629 -53.0595 1.1377 -0.0019 0.0002

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