GENERAL INFO

Title: 000132472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1181.81199367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6399 -1.2634 0.7038 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3457 -104.9232 -115.4813 3.9280 -2.0903 -2.9350

JOB |

Energies

Energy Value Units
SCF Done: -1181.81197079 Eh
Zero-point correction 0.255906 Eh
Thermal correction to Energy 0.273405 Eh
Thermal correction to Enthalpy 0.274349 Eh
Thermal correction to Gibbs Free Energy 0.208255 Eh
Sum of electronic and zero-point Energies -1181.556065 Eh
Sum of electronic and thermal Energies -1181.538566 Eh
Sum of electronic and thermal Enthalpies -1181.537622 Eh
Sum of electronic and thermal Free Energies -1181.603715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3329 -2.0801 -0.7180 4.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4184 -107.0891 -115.5319 -6.7425 -2.1064 2.3958

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