GENERAL INFO

Title: 000035236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -771.100320331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 -5.6175 0.0545 5.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9956 -139.4797 -98.1411 0.8423 0.0059 -0.5419

JOB |

Energies

Energy Value Units
SCF Done: -771.100319139 Eh
Zero-point correction 0.231676 Eh
Thermal correction to Energy 0.247069 Eh
Thermal correction to Enthalpy 0.248013 Eh
Thermal correction to Gibbs Free Energy 0.186968 Eh
Sum of electronic and zero-point Energies -770.868643 Eh
Sum of electronic and thermal Energies -770.853250 Eh
Sum of electronic and thermal Enthalpies -770.852306 Eh
Sum of electronic and thermal Free Energies -770.913351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 5.6183 0.0670 5.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9799 -140.2125 -98.1386 -0.0335 0.0024 0.4563

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