GENERAL INFO

Title: 000264039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NOS
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: -914.926369354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6587 2.7754 0.8787 3.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2367 -86.9043 -83.4293 -9.5966 -4.5266 -5.8285

JOB |

Energies

Energy Value Units
SCF Done: -914.926413344 Eh
Zero-point correction 0.187486 Eh
Thermal correction to Energy 0.199346 Eh
Thermal correction to Enthalpy 0.200290 Eh
Thermal correction to Gibbs Free Energy 0.147298 Eh
Sum of electronic and zero-point Energies -914.738927 Eh
Sum of electronic and thermal Energies -914.727067 Eh
Sum of electronic and thermal Enthalpies -914.726123 Eh
Sum of electronic and thermal Free Energies -914.779115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2458 1.9937 -2.3872 3.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8970 -81.1155 -92.2777 3.4605 -5.7838 5.4054

Report data Creative Commons License
This HTML file Creative Commons License