GENERAL INFO

Title: 000271654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO3S
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: -1300.76707229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2259 -1.4817 -0.3008 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3505 -129.7513 -136.6819 2.0960 7.7960 -0.3215

JOB |

Energies

Energy Value Units
SCF Done: -1300.76696559 Eh
Zero-point correction 0.361560 Eh
Thermal correction to Energy 0.384248 Eh
Thermal correction to Enthalpy 0.385192 Eh
Thermal correction to Gibbs Free Energy 0.308565 Eh
Sum of electronic and zero-point Energies -1300.405405 Eh
Sum of electronic and thermal Energies -1300.382718 Eh
Sum of electronic and thermal Enthalpies -1300.381774 Eh
Sum of electronic and thermal Free Energies -1300.458401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2773 -1.4532 -0.2118 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4678 -129.5756 -136.1542 2.6707 8.0370 -0.2236

Report data Creative Commons License
This HTML file Creative Commons License