GENERAL INFO

Title: 000055899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -474.036283427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9357 -0.7302 2.5873 2.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1117 -61.9727 -63.5232 -6.3056 6.9297 1.2028

JOB |

Energies

Energy Value Units
SCF Done: -474.036272574 Eh
Zero-point correction 0.172907 Eh
Thermal correction to Energy 0.183124 Eh
Thermal correction to Enthalpy 0.184068 Eh
Thermal correction to Gibbs Free Energy 0.136211 Eh
Sum of electronic and zero-point Energies -473.863366 Eh
Sum of electronic and thermal Energies -473.853149 Eh
Sum of electronic and thermal Enthalpies -473.852205 Eh
Sum of electronic and thermal Free Energies -473.900061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9676 1.8232 1.9602 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9325 -63.3656 -62.8431 -8.5086 -2.9551 -1.5979

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