GENERAL INFO

Title: 000278157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5
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: -545.144558242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 -1.0214 0.2390 1.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6444 -60.3324 -71.6166 6.3290 -0.5425 -1.0425

JOB |

Energies

Energy Value Units
SCF Done: -545.144548352 Eh
Zero-point correction 0.163925 Eh
Thermal correction to Energy 0.174890 Eh
Thermal correction to Enthalpy 0.175834 Eh
Thermal correction to Gibbs Free Energy 0.127267 Eh
Sum of electronic and zero-point Energies -544.980624 Eh
Sum of electronic and thermal Energies -544.969658 Eh
Sum of electronic and thermal Enthalpies -544.968714 Eh
Sum of electronic and thermal Free Energies -545.017281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0390 -1.0398 -0.1666 1.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2634 -59.7587 -71.7066 -5.8871 -0.1060 0.4054

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