GENERAL INFO

Title: 000065072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 3
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: -664.878379077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 1.3269 -3.3708 3.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1541 -63.4504 -81.0267 -17.0684 10.2797 -4.4697

JOB |

Energies

Energy Value Units
SCF Done: -664.878360572 Eh
Zero-point correction 0.231646 Eh
Thermal correction to Energy 0.247427 Eh
Thermal correction to Enthalpy 0.248372 Eh
Thermal correction to Gibbs Free Energy 0.185205 Eh
Sum of electronic and zero-point Energies -664.646715 Eh
Sum of electronic and thermal Energies -664.630933 Eh
Sum of electronic and thermal Enthalpies -664.629989 Eh
Sum of electronic and thermal Free Energies -664.693156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 1.4872 3.3028 3.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9947 -63.5394 -81.5574 18.0759 9.3582 3.6902

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