GENERAL INFO

Title: 000185933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -933.289495190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8139 -0.9666 4.2616 4.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2392 -85.0263 -96.7137 4.4915 3.5806 1.0716

JOB |

Energies

Energy Value Units
SCF Done: -933.289402015 Eh
Zero-point correction 0.217023 Eh
Thermal correction to Energy 0.231118 Eh
Thermal correction to Enthalpy 0.232062 Eh
Thermal correction to Gibbs Free Energy 0.175984 Eh
Sum of electronic and zero-point Energies -933.072379 Eh
Sum of electronic and thermal Energies -933.058284 Eh
Sum of electronic and thermal Enthalpies -933.057340 Eh
Sum of electronic and thermal Free Energies -933.113418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7658 4.0612 -0.3754 4.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5801 -91.1432 -85.9892 -8.9556 -2.4222 0.5491

Report data Creative Commons License
This HTML file Creative Commons License