GENERAL INFO

Title: 000265900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NS
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: -763.669812128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6476 1.3766 -0.7337 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4496 -60.2877 -72.6699 0.9992 -7.8737 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -763.669785558 Eh
Zero-point correction 0.171309 Eh
Thermal correction to Energy 0.181606 Eh
Thermal correction to Enthalpy 0.182551 Eh
Thermal correction to Gibbs Free Energy 0.134107 Eh
Sum of electronic and zero-point Energies -763.498477 Eh
Sum of electronic and thermal Energies -763.488179 Eh
Sum of electronic and thermal Enthalpies -763.487235 Eh
Sum of electronic and thermal Free Energies -763.535678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6393 -1.3856 0.7353 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1991 -60.4449 -71.4053 0.1296 8.1888 -0.7501

Report data Creative Commons License
This HTML file Creative Commons License