GENERAL INFO

Title: 000048859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6 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: -984.975842529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9050 2.0547 -0.0729 2.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0650 -108.9130 -127.7732 6.1299 0.7727 6.1552

JOB |

Energies

Energy Value Units
SCF Done: -984.975804395 Eh
Zero-point correction 0.332206 Eh
Thermal correction to Energy 0.351797 Eh
Thermal correction to Enthalpy 0.352741 Eh
Thermal correction to Gibbs Free Energy 0.283910 Eh
Sum of electronic and zero-point Energies -984.643598 Eh
Sum of electronic and thermal Energies -984.624007 Eh
Sum of electronic and thermal Enthalpies -984.623063 Eh
Sum of electronic and thermal Free Energies -984.691895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7398 -2.1142 -0.1676 2.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4339 -107.4321 -128.3306 5.5753 -0.3027 -5.2292

Report data Creative Commons License
This HTML file Creative Commons License