GENERAL INFO

Title: 000085422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 3 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: -1258.90616416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8908 -7.8198 -1.0150 8.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5076 -131.8239 -121.1352 -7.8855 -8.1642 -7.3896

JOB |

Energies

Energy Value Units
SCF Done: -1258.90616442 Eh
Zero-point correction 0.285834 Eh
Thermal correction to Energy 0.306702 Eh
Thermal correction to Enthalpy 0.307646 Eh
Thermal correction to Gibbs Free Energy 0.233106 Eh
Sum of electronic and zero-point Energies -1258.620331 Eh
Sum of electronic and thermal Energies -1258.599463 Eh
Sum of electronic and thermal Enthalpies -1258.598519 Eh
Sum of electronic and thermal Free Energies -1258.673058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5550 7.6227 1.0610 8.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9156 -128.5885 -121.1486 8.8724 8.9174 -6.7123

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