GENERAL INFO

Title: 000152974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98478
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: -475.254843346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5720 1.2543 0.5953 2.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2508 -56.0662 -61.5195 0.0779 -1.0562 2.5585

JOB |

Energies

Energy Value Units
SCF Done: -475.254837360 Eh
Zero-point correction 0.196998 Eh
Thermal correction to Energy 0.207426 Eh
Thermal correction to Enthalpy 0.208370 Eh
Thermal correction to Gibbs Free Energy 0.161517 Eh
Sum of electronic and zero-point Energies -475.057839 Eh
Sum of electronic and thermal Energies -475.047411 Eh
Sum of electronic and thermal Enthalpies -475.046467 Eh
Sum of electronic and thermal Free Energies -475.093321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5652 1.2804 -0.5560 2.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3421 -56.1138 -61.5519 -0.0286 -1.2351 -2.4384

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