GENERAL INFO

Title: 000198895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -626.800791969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6950 -0.3047 3.2927 5.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7366 -64.3998 -70.9771 -1.4677 8.9413 -3.0631

JOB |

Energies

Energy Value Units
SCF Done: -626.800745402 Eh
Zero-point correction 0.222748 Eh
Thermal correction to Energy 0.235665 Eh
Thermal correction to Enthalpy 0.236610 Eh
Thermal correction to Gibbs Free Energy 0.181107 Eh
Sum of electronic and zero-point Energies -626.577998 Eh
Sum of electronic and thermal Energies -626.565080 Eh
Sum of electronic and thermal Enthalpies -626.564136 Eh
Sum of electronic and thermal Free Energies -626.619638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2516 0.3045 3.4245 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6518 -63.8457 -71.2597 -2.6482 -8.8678 2.3823

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