GENERAL INFO

Title: 000240783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O2
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: -928.614548939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3490 8.3589 -0.2881 9.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4384 -127.8693 -116.6902 10.0302 1.4417 1.4376

JOB |

Energies

Energy Value Units
SCF Done: -928.614524898 Eh
Zero-point correction 0.293001 Eh
Thermal correction to Energy 0.311957 Eh
Thermal correction to Enthalpy 0.312901 Eh
Thermal correction to Gibbs Free Energy 0.243080 Eh
Sum of electronic and zero-point Energies -928.321524 Eh
Sum of electronic and thermal Energies -928.302568 Eh
Sum of electronic and thermal Enthalpies -928.301624 Eh
Sum of electronic and thermal Free Energies -928.371445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5146 7.7844 -0.4406 9.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0384 -133.7777 -116.7735 8.4961 1.5958 1.6277

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