GENERAL INFO

Title: 000201260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1143.74103076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -0.0072 0.8369 3.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6674 -109.3593 -111.5105 1.2494 10.4231 -1.4450

JOB |

Energies

Energy Value Units
SCF Done: -1143.74099936 Eh
Zero-point correction 0.247349 Eh
Thermal correction to Energy 0.266454 Eh
Thermal correction to Enthalpy 0.267399 Eh
Thermal correction to Gibbs Free Energy 0.196178 Eh
Sum of electronic and zero-point Energies -1143.493650 Eh
Sum of electronic and thermal Energies -1143.474545 Eh
Sum of electronic and thermal Enthalpies -1143.473601 Eh
Sum of electronic and thermal Free Energies -1143.544822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2899 0.3727 0.5188 3.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4974 -110.8278 -108.6604 6.7700 10.2706 -0.9027

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