GENERAL INFO

Title: 000092376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -475.232991593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2132 0.0460 0.4584 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8086 -56.2056 -61.2850 0.3244 6.1280 -0.3442

JOB |

Energies

Energy Value Units
SCF Done: -475.233019957 Eh
Zero-point correction 0.195185 Eh
Thermal correction to Energy 0.205626 Eh
Thermal correction to Enthalpy 0.206570 Eh
Thermal correction to Gibbs Free Energy 0.159811 Eh
Sum of electronic and zero-point Energies -475.037835 Eh
Sum of electronic and thermal Energies -475.027394 Eh
Sum of electronic and thermal Enthalpies -475.026450 Eh
Sum of electronic and thermal Free Energies -475.073209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0983 1.1735 0.1407 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2399 -57.3430 -60.5704 4.5441 4.9188 -1.4641

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