GENERAL INFO

Title: 000285123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N8
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: -553.919205029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5671 5.0090 -0.0216 5.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8258 -72.4529 -61.1758 3.5674 -0.0146 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -553.919203312 Eh
Zero-point correction 0.097788 Eh
Thermal correction to Energy 0.106658 Eh
Thermal correction to Enthalpy 0.107602 Eh
Thermal correction to Gibbs Free Energy 0.062107 Eh
Sum of electronic and zero-point Energies -553.821415 Eh
Sum of electronic and thermal Energies -553.812546 Eh
Sum of electronic and thermal Enthalpies -553.811601 Eh
Sum of electronic and thermal Free Energies -553.857096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6033 -4.9976 0.0085 5.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0570 -72.6667 -61.1758 -4.1160 -0.0127 -0.0197

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