GENERAL INFO

Title: 000194370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -853.363208380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0246 -2.0296 -1.7662 5.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5285 -108.4694 -114.3781 13.0406 -11.5998 -6.5827

JOB |

Energies

Energy Value Units
SCF Done: -853.363197568 Eh
Zero-point correction 0.293132 Eh
Thermal correction to Energy 0.309884 Eh
Thermal correction to Enthalpy 0.310828 Eh
Thermal correction to Gibbs Free Energy 0.247757 Eh
Sum of electronic and zero-point Energies -853.070066 Eh
Sum of electronic and thermal Energies -853.053313 Eh
Sum of electronic and thermal Enthalpies -853.052369 Eh
Sum of electronic and thermal Free Energies -853.115441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7479 3.1312 0.3779 5.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1065 -115.6651 -109.5511 -3.4176 15.8556 -4.2434

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