GENERAL INFO

Title: 000215589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3S
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: -1261.45231762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7637 -0.2367 -1.5374 1.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4639 -122.2586 -122.8749 13.7478 -8.0747 -3.4105

JOB |

Energies

Energy Value Units
SCF Done: -1261.45223157 Eh
Zero-point correction 0.335977 Eh
Thermal correction to Energy 0.355993 Eh
Thermal correction to Enthalpy 0.356937 Eh
Thermal correction to Gibbs Free Energy 0.281870 Eh
Sum of electronic and zero-point Energies -1261.116255 Eh
Sum of electronic and thermal Energies -1261.096238 Eh
Sum of electronic and thermal Enthalpies -1261.095294 Eh
Sum of electronic and thermal Free Energies -1261.170361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8068 -0.8615 1.2687 1.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4201 -124.8503 -126.8659 -16.0207 -1.0479 -2.8955

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