GENERAL INFO

Title: 000232599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2S
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: -1300.34719465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5575 3.7309 2.2804 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1796 -143.2152 -135.2080 -0.0671 3.3662 -6.1528

JOB |

Energies

Energy Value Units
SCF Done: -1300.34718250 Eh
Zero-point correction 0.348277 Eh
Thermal correction to Energy 0.369323 Eh
Thermal correction to Enthalpy 0.370267 Eh
Thermal correction to Gibbs Free Energy 0.295681 Eh
Sum of electronic and zero-point Energies -1299.998905 Eh
Sum of electronic and thermal Energies -1299.977859 Eh
Sum of electronic and thermal Enthalpies -1299.976915 Eh
Sum of electronic and thermal Free Energies -1300.051501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 3.3599 -2.8579 4.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3434 -139.9716 -137.6336 -0.6317 2.5805 6.5006

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