GENERAL INFO

Title: 000099627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 7
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: -769.956117251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9010 -0.3230 -0.4950 1.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0642 -98.5474 -88.1870 -0.0800 0.0395 11.3464

JOB |

Energies

Energy Value Units
SCF Done: -769.956121263 Eh
Zero-point correction 0.214606 Eh
Thermal correction to Energy 0.228936 Eh
Thermal correction to Enthalpy 0.229880 Eh
Thermal correction to Gibbs Free Energy 0.172600 Eh
Sum of electronic and zero-point Energies -769.741515 Eh
Sum of electronic and thermal Energies -769.727186 Eh
Sum of electronic and thermal Enthalpies -769.726241 Eh
Sum of electronic and thermal Free Energies -769.783521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9249 0.5527 0.0034 1.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2060 -80.8545 -105.8411 0.2487 -0.0359 0.0232

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