GENERAL INFO

Title: 000196428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 5 O 3
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: -1120.35426728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3292 -0.1214 -10.9446 15.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1467 -137.8762 -147.3550 14.0548 -20.2894 1.6290

JOB |

Energies

Energy Value Units
SCF Done: -1120.35431706 Eh
Zero-point correction 0.361793 Eh
Thermal correction to Energy 0.385432 Eh
Thermal correction to Enthalpy 0.386376 Eh
Thermal correction to Gibbs Free Energy 0.306859 Eh
Sum of electronic and zero-point Energies -1119.992524 Eh
Sum of electronic and thermal Energies -1119.968885 Eh
Sum of electronic and thermal Enthalpies -1119.967941 Eh
Sum of electronic and thermal Free Energies -1120.047458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0318 10.1594 0.4085 15.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9031 -137.0345 -137.4191 17.7300 19.6998 -3.2279

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