GENERAL INFO

Title: 000005939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -353.747117534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1755 0.2625 0.2505 1.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2308 -43.5795 -41.4436 1.0889 3.6593 4.4240

JOB |

Energies

Energy Value Units
SCF Done: -353.747107965 Eh
Zero-point correction 0.111341 Eh
Thermal correction to Energy 0.119145 Eh
Thermal correction to Enthalpy 0.120089 Eh
Thermal correction to Gibbs Free Energy 0.080017 Eh
Sum of electronic and zero-point Energies -353.635767 Eh
Sum of electronic and thermal Energies -353.627963 Eh
Sum of electronic and thermal Enthalpies -353.627019 Eh
Sum of electronic and thermal Free Energies -353.667091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1283 -0.4856 0.0664 1.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7421 -38.4898 -47.1493 1.4799 0.2133 -0.2220

Report data Creative Commons License
This HTML file Creative Commons License