GENERAL INFO

Title: 000103915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1182.00881538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9811 2.8659 3.5201 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6552 -85.8172 -112.7256 -3.5075 -18.0786 -2.9766

JOB |

Energies

Energy Value Units
SCF Done: -1182.00883373 Eh
Zero-point correction 0.268596 Eh
Thermal correction to Energy 0.285698 Eh
Thermal correction to Enthalpy 0.286642 Eh
Thermal correction to Gibbs Free Energy 0.222674 Eh
Sum of electronic and zero-point Energies -1181.740238 Eh
Sum of electronic and thermal Energies -1181.723136 Eh
Sum of electronic and thermal Enthalpies -1181.722192 Eh
Sum of electronic and thermal Free Energies -1181.786160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2620 2.7244 3.5207 10.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2773 -85.3403 -113.0303 -3.2943 -16.0900 -2.5439

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