GENERAL INFO

Title: 000137574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 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: -802.914443166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9626 -0.4275 -1.9074 4.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7553 -68.5605 -78.2846 -0.8374 -5.3870 -1.8065

JOB |

Energies

Energy Value Units
SCF Done: -802.914403107 Eh
Zero-point correction 0.197976 Eh
Thermal correction to Energy 0.210552 Eh
Thermal correction to Enthalpy 0.211496 Eh
Thermal correction to Gibbs Free Energy 0.157923 Eh
Sum of electronic and zero-point Energies -802.716427 Eh
Sum of electronic and thermal Energies -802.703852 Eh
Sum of electronic and thermal Enthalpies -802.702907 Eh
Sum of electronic and thermal Free Energies -802.756480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0145 0.0708 1.8468 4.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8001 -68.2537 -78.1175 0.2202 5.0932 -0.0703

Report data Creative Commons License
This HTML file Creative Commons License