GENERAL INFO

Title: 000202060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 1 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: -1032.65708603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 0.4959 -2.2899 2.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4656 -105.4091 -108.1679 -10.6914 7.2613 5.2992

JOB |

Energies

Energy Value Units
SCF Done: -1032.65706070 Eh
Zero-point correction 0.271151 Eh
Thermal correction to Energy 0.287467 Eh
Thermal correction to Enthalpy 0.288411 Eh
Thermal correction to Gibbs Free Energy 0.225834 Eh
Sum of electronic and zero-point Energies -1032.385910 Eh
Sum of electronic and thermal Energies -1032.369594 Eh
Sum of electronic and thermal Enthalpies -1032.368649 Eh
Sum of electronic and thermal Free Energies -1032.431227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7701 0.5617 2.2415 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8893 -105.9640 -108.2064 10.4500 6.0110 -6.1295

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