GENERAL INFO

Title: 000266118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O3S
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: -1470.19722856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3106 -1.9280 -1.8388 3.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9815 -146.4852 -163.1833 7.0626 3.5771 -3.0010

JOB |

Energies

Energy Value Units
SCF Done: -1470.19716677 Eh
Zero-point correction 0.401221 Eh
Thermal correction to Energy 0.424238 Eh
Thermal correction to Enthalpy 0.425182 Eh
Thermal correction to Gibbs Free Energy 0.346719 Eh
Sum of electronic and zero-point Energies -1469.795945 Eh
Sum of electronic and thermal Energies -1469.772929 Eh
Sum of electronic and thermal Enthalpies -1469.771985 Eh
Sum of electronic and thermal Free Energies -1469.850448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0236 -2.3086 -1.7353 3.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6238 -148.8281 -162.9084 5.8108 1.8399 -4.8198

Report data Creative Commons License
This HTML file Creative Commons License