GENERAL INFO

Title: 000016446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 5
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: -432.245422434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2542 0.4465 0.0240 1.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1706 -44.7943 -59.3247 -8.7916 -0.9400 2.2740

JOB |

Energies

Energy Value Units
SCF Done: -432.245441429 Eh
Zero-point correction 0.166543 Eh
Thermal correction to Energy 0.177351 Eh
Thermal correction to Enthalpy 0.178295 Eh
Thermal correction to Gibbs Free Energy 0.130745 Eh
Sum of electronic and zero-point Energies -432.078898 Eh
Sum of electronic and thermal Energies -432.068091 Eh
Sum of electronic and thermal Enthalpies -432.067147 Eh
Sum of electronic and thermal Free Energies -432.114696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2582 -0.4361 -0.0009 1.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0552 -44.5560 -59.6787 -8.8029 0.0584 -0.0237

Report data Creative Commons License
This HTML file Creative Commons License