GENERAL INFO

Title: 000186937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 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: -775.181477364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 3.7865 -0.5651 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6511 -91.7332 -97.6793 -4.5299 -7.0451 1.3840

JOB |

Energies

Energy Value Units
SCF Done: -775.181460875 Eh
Zero-point correction 0.248407 Eh
Thermal correction to Energy 0.266050 Eh
Thermal correction to Enthalpy 0.266995 Eh
Thermal correction to Gibbs Free Energy 0.201572 Eh
Sum of electronic and zero-point Energies -774.933054 Eh
Sum of electronic and thermal Energies -774.915410 Eh
Sum of electronic and thermal Enthalpies -774.914466 Eh
Sum of electronic and thermal Free Energies -774.979889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5751 3.1582 2.2892 4.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6235 -94.1374 -98.0938 5.7989 -2.1097 1.7119

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