GENERAL INFO

Title: 000224699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N7
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: -579.477533812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 3.1914 0.7233 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8640 -74.1761 -70.9390 3.7997 2.7998 -2.9227

JOB |

Energies

Energy Value Units
SCF Done: -579.477552913 Eh
Zero-point correction 0.179351 Eh
Thermal correction to Energy 0.193075 Eh
Thermal correction to Enthalpy 0.194019 Eh
Thermal correction to Gibbs Free Energy 0.135764 Eh
Sum of electronic and zero-point Energies -579.298202 Eh
Sum of electronic and thermal Energies -579.284478 Eh
Sum of electronic and thermal Enthalpies -579.283534 Eh
Sum of electronic and thermal Free Energies -579.341789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1619 3.2561 0.5446 3.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5271 -74.7031 -70.3522 1.7039 1.0262 -2.3064

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