GENERAL INFO

Title: 000214681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2S
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: -1222.01439081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4799 0.1711 1.0308 1.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8150 -109.2928 -131.9575 -0.0339 -2.4400 -4.0760

JOB |

Energies

Energy Value Units
SCF Done: -1222.01433674 Eh
Zero-point correction 0.293171 Eh
Thermal correction to Energy 0.312126 Eh
Thermal correction to Enthalpy 0.313070 Eh
Thermal correction to Gibbs Free Energy 0.243128 Eh
Sum of electronic and zero-point Energies -1221.721166 Eh
Sum of electronic and thermal Energies -1221.702211 Eh
Sum of electronic and thermal Enthalpies -1221.701267 Eh
Sum of electronic and thermal Free Energies -1221.771209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4269 0.0600 -1.1143 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4964 -108.6949 -131.8922 0.0687 -3.8893 1.6228

Report data Creative Commons License
This HTML file Creative Commons License