GENERAL INFO

Title: 000223287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2S
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: -1144.52409474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8435 0.3399 -1.7405 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4257 -96.7582 -115.8704 7.4859 4.8736 -2.1663

JOB |

Energies

Energy Value Units
SCF Done: -1144.52405704 Eh
Zero-point correction 0.256138 Eh
Thermal correction to Energy 0.273656 Eh
Thermal correction to Enthalpy 0.274600 Eh
Thermal correction to Gibbs Free Energy 0.208437 Eh
Sum of electronic and zero-point Energies -1144.267919 Eh
Sum of electronic and thermal Energies -1144.250401 Eh
Sum of electronic and thermal Enthalpies -1144.249457 Eh
Sum of electronic and thermal Free Energies -1144.315620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2013 -1.8071 -2.0970 4.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3530 -95.4535 -116.1532 -2.9752 -4.8953 0.7577

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