GENERAL INFO

Title: 000237115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O
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: -620.324037690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4184 -1.0451 1.0817 4.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4325 -80.0933 -76.8890 3.4637 -5.6402 -1.9617

JOB |

Energies

Energy Value Units
SCF Done: -620.324045403 Eh
Zero-point correction 0.169451 Eh
Thermal correction to Energy 0.180600 Eh
Thermal correction to Enthalpy 0.181544 Eh
Thermal correction to Gibbs Free Energy 0.131247 Eh
Sum of electronic and zero-point Energies -620.154595 Eh
Sum of electronic and thermal Energies -620.143446 Eh
Sum of electronic and thermal Enthalpies -620.142502 Eh
Sum of electronic and thermal Free Energies -620.192799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4174 -0.9353 1.1812 4.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2173 -80.4594 -76.6976 2.4591 -5.5626 -1.6320

Report data Creative Commons License
This HTML file Creative Commons License