GENERAL INFO

Title: 000049788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -626.608831561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2440 -1.3369 -0.5257 2.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3284 -87.4328 -78.8892 1.6950 4.6947 1.1768

JOB |

Energies

Energy Value Units
SCF Done: -626.608839878 Eh
Zero-point correction 0.212093 Eh
Thermal correction to Energy 0.225171 Eh
Thermal correction to Enthalpy 0.226115 Eh
Thermal correction to Gibbs Free Energy 0.171646 Eh
Sum of electronic and zero-point Energies -626.396747 Eh
Sum of electronic and thermal Energies -626.383669 Eh
Sum of electronic and thermal Enthalpies -626.382725 Eh
Sum of electronic and thermal Free Energies -626.437193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2227 1.2922 0.6997 2.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8735 -87.6205 -78.6432 -1.6388 -5.1937 0.2075

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