GENERAL INFO

Title: 000141004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -879.048217483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7596 -0.6923 -0.0168 4.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2237 -88.7145 -78.5066 1.4912 0.0663 -0.1633

JOB |

Energies

Energy Value Units
SCF Done: -879.048216125 Eh
Zero-point correction 0.210749 Eh
Thermal correction to Energy 0.224266 Eh
Thermal correction to Enthalpy 0.225210 Eh
Thermal correction to Gibbs Free Energy 0.167720 Eh
Sum of electronic and zero-point Energies -878.837467 Eh
Sum of electronic and thermal Energies -878.823951 Eh
Sum of electronic and thermal Enthalpies -878.823006 Eh
Sum of electronic and thermal Free Energies -878.880496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7623 -0.0016 -0.6740 4.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5586 -78.5040 -88.6005 -0.0003 0.7960 -0.0209

Report data Creative Commons License
This HTML file Creative Commons License