GENERAL INFO

Title: 000071973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -951.111332283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1053 1.4377 1.1538 3.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2774 -108.7089 -113.9029 5.9215 -5.3304 1.4674

JOB |

Energies

Energy Value Units
SCF Done: -951.111249897 Eh
Zero-point correction 0.341755 Eh
Thermal correction to Energy 0.360590 Eh
Thermal correction to Enthalpy 0.361534 Eh
Thermal correction to Gibbs Free Energy 0.291308 Eh
Sum of electronic and zero-point Energies -950.769495 Eh
Sum of electronic and thermal Energies -950.750660 Eh
Sum of electronic and thermal Enthalpies -950.749716 Eh
Sum of electronic and thermal Free Energies -950.819942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1136 1.5247 -0.6342 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1477 -108.3697 -114.5048 -4.8890 -5.3986 -0.1377

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