GENERAL INFO

Title: 000137418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 2 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: -1106.44985948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2814 6.9047 1.3015 7.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5886 -121.4422 -103.8968 6.4429 3.2616 -4.8231

JOB |

Energies

Energy Value Units
SCF Done: -1106.44985795 Eh
Zero-point correction 0.252447 Eh
Thermal correction to Energy 0.267954 Eh
Thermal correction to Enthalpy 0.268898 Eh
Thermal correction to Gibbs Free Energy 0.208171 Eh
Sum of electronic and zero-point Energies -1106.197411 Eh
Sum of electronic and thermal Energies -1106.181904 Eh
Sum of electronic and thermal Enthalpies -1106.180960 Eh
Sum of electronic and thermal Free Energies -1106.241687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 -7.0265 -0.0527 7.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3418 -120.6984 -102.9168 6.8623 -1.3921 1.1846

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