GENERAL INFO

Title: 000105868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1144.70692104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8420 0.8131 -0.0001 2.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2043 -115.3554 -113.1347 -3.3221 -0.0026 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1144.70688919 Eh
Zero-point correction 0.260639 Eh
Thermal correction to Energy 0.276253 Eh
Thermal correction to Enthalpy 0.277197 Eh
Thermal correction to Gibbs Free Energy 0.217452 Eh
Sum of electronic and zero-point Energies -1144.446250 Eh
Sum of electronic and thermal Energies -1144.430636 Eh
Sum of electronic and thermal Enthalpies -1144.429692 Eh
Sum of electronic and thermal Free Energies -1144.489437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8103 -0.8805 0.0001 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5027 -115.7736 -113.1341 2.5163 0.0020 0.0000

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