GENERAL INFO

Title: 000097525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4
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: -453.041343315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 1.3628 -0.0076 1.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1243 -52.4782 -63.1118 -8.0019 0.1320 -0.1771

JOB |

Energies

Energy Value Units
SCF Done: -453.041353600 Eh
Zero-point correction 0.161940 Eh
Thermal correction to Energy 0.171426 Eh
Thermal correction to Enthalpy 0.172370 Eh
Thermal correction to Gibbs Free Energy 0.127530 Eh
Sum of electronic and zero-point Energies -452.879414 Eh
Sum of electronic and thermal Energies -452.869927 Eh
Sum of electronic and thermal Enthalpies -452.868983 Eh
Sum of electronic and thermal Free Energies -452.913823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0515 -1.3620 -0.0109 1.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9675 -51.6767 -63.1139 -8.0037 -0.0403 0.0527

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