GENERAL INFO

Title: 000111894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 4 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: -1450.63749119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2245 2.2951 -2.3078 3.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7313 -151.1750 -150.9598 -17.3147 13.6651 7.9689

JOB |

Energies

Energy Value Units
SCF Done: -1450.63742883 Eh
Zero-point correction 0.355774 Eh
Thermal correction to Energy 0.379017 Eh
Thermal correction to Enthalpy 0.379961 Eh
Thermal correction to Gibbs Free Energy 0.301036 Eh
Sum of electronic and zero-point Energies -1450.281655 Eh
Sum of electronic and thermal Energies -1450.258412 Eh
Sum of electronic and thermal Enthalpies -1450.257467 Eh
Sum of electronic and thermal Free Energies -1450.336393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 -2.0853 -2.4977 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1057 -147.8404 -153.2978 -16.3555 -14.3475 -7.3300

Report data Creative Commons License
This HTML file Creative Commons License