GENERAL INFO

Title: 000078132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -436.085095315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9126 -0.2315 0.6422 4.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0754 -53.8565 -56.9521 4.9320 1.1065 -0.9112

JOB |

Energies

Energy Value Units
SCF Done: -436.085085375 Eh
Zero-point correction 0.167081 Eh
Thermal correction to Energy 0.177460 Eh
Thermal correction to Enthalpy 0.178404 Eh
Thermal correction to Gibbs Free Energy 0.130876 Eh
Sum of electronic and zero-point Energies -435.918005 Eh
Sum of electronic and thermal Energies -435.907626 Eh
Sum of electronic and thermal Enthalpies -435.906681 Eh
Sum of electronic and thermal Free Energies -435.954210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8762 -0.5008 0.7563 4.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3792 -53.6649 -57.0985 3.6139 3.1041 0.5245

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