GENERAL INFO

Title: 000188293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 2
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: -929.844178041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8005 -4.9443 -1.1410 5.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3165 -110.4957 -127.4627 -11.1738 2.7134 13.5556

JOB |

Energies

Energy Value Units
SCF Done: -929.844173676 Eh
Zero-point correction 0.318407 Eh
Thermal correction to Energy 0.339059 Eh
Thermal correction to Enthalpy 0.340003 Eh
Thermal correction to Gibbs Free Energy 0.265877 Eh
Sum of electronic and zero-point Energies -929.525766 Eh
Sum of electronic and thermal Energies -929.505115 Eh
Sum of electronic and thermal Enthalpies -929.504171 Eh
Sum of electronic and thermal Free Energies -929.578296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0102 -4.9319 1.0225 5.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1474 -110.2191 -127.9578 8.4771 3.3769 -13.2462

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