GENERAL INFO

Title: 000100272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 O 4
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: -1101.00852716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 3.5805 2.0787 4.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0079 -123.7833 -133.8039 7.2452 3.1818 7.9211

JOB |

Energies

Energy Value Units
SCF Done: -1101.00850993 Eh
Zero-point correction 0.321639 Eh
Thermal correction to Energy 0.343602 Eh
Thermal correction to Enthalpy 0.344546 Eh
Thermal correction to Gibbs Free Energy 0.269964 Eh
Sum of electronic and zero-point Energies -1100.686871 Eh
Sum of electronic and thermal Energies -1100.664908 Eh
Sum of electronic and thermal Enthalpies -1100.663964 Eh
Sum of electronic and thermal Free Energies -1100.738546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4652 -4.0646 0.0219 4.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0494 -120.0480 -138.1910 -7.8975 -0.1544 -0.0481

Report data Creative Commons License
This HTML file Creative Commons License