GENERAL INFO

Title: 000232981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NOS
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: -875.652883170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7869 -0.8714 1.7725 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7938 -67.3089 -83.0612 9.8208 9.0191 0.6093

JOB |

Energies

Energy Value Units
SCF Done: -875.652927531 Eh
Zero-point correction 0.155634 Eh
Thermal correction to Energy 0.168262 Eh
Thermal correction to Enthalpy 0.169206 Eh
Thermal correction to Gibbs Free Energy 0.116305 Eh
Sum of electronic and zero-point Energies -875.497294 Eh
Sum of electronic and thermal Energies -875.484666 Eh
Sum of electronic and thermal Enthalpies -875.483721 Eh
Sum of electronic and thermal Free Energies -875.536622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5796 -0.9070 -2.1468 4.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7783 -66.0444 -84.7218 -9.4125 8.3184 1.3433

Report data Creative Commons License
This HTML file Creative Commons License