GENERAL INFO

Title: 000034916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 5
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: -547.625326036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6403 -0.0381 0.6802 1.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5000 -59.7008 -74.4031 -0.0289 -3.4290 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -547.625323400 Eh
Zero-point correction 0.207989 Eh
Thermal correction to Energy 0.220484 Eh
Thermal correction to Enthalpy 0.221428 Eh
Thermal correction to Gibbs Free Energy 0.168547 Eh
Sum of electronic and zero-point Energies -547.417335 Eh
Sum of electronic and thermal Energies -547.404839 Eh
Sum of electronic and thermal Enthalpies -547.403895 Eh
Sum of electronic and thermal Free Energies -547.456777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6343 0.0126 -0.6954 1.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3913 -59.6998 -74.3978 0.0293 3.4968 -0.0303

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