GENERAL INFO

Title: 000078754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1336.66914103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0867 0.0428 -2.0032 2.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8871 -129.8288 -127.0270 -2.4256 -2.1519 -6.7582

JOB |

Energies

Energy Value Units
SCF Done: -1336.66910790 Eh
Zero-point correction 0.337079 Eh
Thermal correction to Energy 0.360272 Eh
Thermal correction to Enthalpy 0.361217 Eh
Thermal correction to Gibbs Free Energy 0.280227 Eh
Sum of electronic and zero-point Energies -1336.332029 Eh
Sum of electronic and thermal Energies -1336.308835 Eh
Sum of electronic and thermal Enthalpies -1336.307891 Eh
Sum of electronic and thermal Free Energies -1336.388881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 0.1145 1.9989 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4926 -129.7221 -127.1260 1.2752 -1.3286 7.3692

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