GENERAL INFO

Title: 000141619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -322.823968027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7657 -2.8126 0.6231 2.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3238 -40.8892 -45.7649 -2.8729 0.3609 -0.6275

JOB |

Energies

Energy Value Units
SCF Done: -322.823968109 Eh
Zero-point correction 0.155478 Eh
Thermal correction to Energy 0.164929 Eh
Thermal correction to Enthalpy 0.165873 Eh
Thermal correction to Gibbs Free Energy 0.121777 Eh
Sum of electronic and zero-point Energies -322.668490 Eh
Sum of electronic and thermal Energies -322.659039 Eh
Sum of electronic and thermal Enthalpies -322.658095 Eh
Sum of electronic and thermal Free Energies -322.702191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7757 2.7949 -0.6870 2.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3975 -41.2126 -45.7444 3.0001 -0.5690 -0.6981

Report data Creative Commons License
This HTML file Creative Commons License