GENERAL INFO

Title: 000157962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5 O 1
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: -661.994171804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7071 11.3045 -0.1372 11.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7766 -92.9843 -85.1395 -6.2891 0.0290 0.0204

JOB |

Energies

Energy Value Units
SCF Done: -661.994171938 Eh
Zero-point correction 0.237958 Eh
Thermal correction to Energy 0.252414 Eh
Thermal correction to Enthalpy 0.253358 Eh
Thermal correction to Gibbs Free Energy 0.195869 Eh
Sum of electronic and zero-point Energies -661.756214 Eh
Sum of electronic and thermal Energies -661.741758 Eh
Sum of electronic and thermal Enthalpies -661.740814 Eh
Sum of electronic and thermal Free Energies -661.798303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4835 -11.3169 -0.0617 11.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5864 -96.6414 -85.1389 -6.3038 0.0250 0.0874

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