GENERAL INFO

Title: 000087802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 7
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: -577.300072271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4876 -5.8879 -0.0016 6.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8378 -60.2147 -74.6462 -9.6654 -0.0050 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -577.300072034 Eh
Zero-point correction 0.140959 Eh
Thermal correction to Energy 0.152098 Eh
Thermal correction to Enthalpy 0.153042 Eh
Thermal correction to Gibbs Free Energy 0.104799 Eh
Sum of electronic and zero-point Energies -577.159113 Eh
Sum of electronic and thermal Energies -577.147974 Eh
Sum of electronic and thermal Enthalpies -577.147030 Eh
Sum of electronic and thermal Free Energies -577.195273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4791 5.8930 0.0016 6.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0566 -60.9620 -74.6462 9.3042 0.0050 0.0037

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