GENERAL INFO

Title: 000038426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 1 S 1
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: -990.987999311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0477 0.2371 -0.1550 1.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1654 -97.2627 -86.7073 12.5953 -3.4094 0.6854

JOB |

Energies

Energy Value Units
SCF Done: -990.987993556 Eh
Zero-point correction 0.280183 Eh
Thermal correction to Energy 0.295870 Eh
Thermal correction to Enthalpy 0.296814 Eh
Thermal correction to Gibbs Free Energy 0.235721 Eh
Sum of electronic and zero-point Energies -990.707810 Eh
Sum of electronic and thermal Energies -990.692123 Eh
Sum of electronic and thermal Enthalpies -990.691179 Eh
Sum of electronic and thermal Free Energies -990.752272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 0.3810 -0.1799 1.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6329 -99.5711 -87.2199 12.9808 -1.2118 -0.8475

Report data Creative Commons License
This HTML file Creative Commons License