GENERAL INFO

Title: 000140072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 N 4 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: -333.053995463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2086 6.1204 -0.0034 7.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4519 -29.9154 -34.0810 4.3714 -0.0042 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -333.053995008 Eh
Zero-point correction 0.047302 Eh
Thermal correction to Energy 0.051793 Eh
Thermal correction to Enthalpy 0.052737 Eh
Thermal correction to Gibbs Free Energy 0.019502 Eh
Sum of electronic and zero-point Energies -333.006693 Eh
Sum of electronic and thermal Energies -333.002202 Eh
Sum of electronic and thermal Enthalpies -333.001258 Eh
Sum of electronic and thermal Free Energies -333.034493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5865 5.8426 0.0019 7.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9617 -31.3118 -34.0809 -4.4955 -0.0040 0.0021

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