GENERAL INFO

Title: 000239737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153717
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: -1300.57901812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7649 -3.4441 -0.4767 3.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8892 -126.8689 -144.8862 -24.3108 2.6804 -7.7511

JOB |

Energies

Energy Value Units
SCF Done: -1300.57904805 Eh
Zero-point correction 0.360575 Eh
Thermal correction to Energy 0.383744 Eh
Thermal correction to Enthalpy 0.384689 Eh
Thermal correction to Gibbs Free Energy 0.303534 Eh
Sum of electronic and zero-point Energies -1300.218473 Eh
Sum of electronic and thermal Energies -1300.195304 Eh
Sum of electronic and thermal Enthalpies -1300.194360 Eh
Sum of electronic and thermal Free Energies -1300.275514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7667 3.4708 0.1973 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5785 -127.5813 -143.4878 24.4778 -4.5027 -8.8490

Report data Creative Commons License
This HTML file Creative Commons License