GENERAL INFO

Title: 000227491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5
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: -623.698288776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5063 -1.1092 -0.0102 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8801 -83.5611 -84.5090 8.0180 0.0761 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -623.698291485 Eh
Zero-point correction 0.218612 Eh
Thermal correction to Energy 0.232558 Eh
Thermal correction to Enthalpy 0.233502 Eh
Thermal correction to Gibbs Free Energy 0.177040 Eh
Sum of electronic and zero-point Energies -623.479680 Eh
Sum of electronic and thermal Energies -623.465734 Eh
Sum of electronic and thermal Enthalpies -623.464790 Eh
Sum of electronic and thermal Free Energies -623.521251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5212 -1.0748 -0.0065 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0288 -83.7903 -84.5093 -7.7215 -0.0261 0.0320

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