GENERAL INFO

Title: 000096209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -1235.88604327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2458 -3.5715 1.0178 4.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9675 -125.4692 -118.6430 -0.2583 5.0260 1.1792

JOB |

Energies

Energy Value Units
SCF Done: -1235.88605487 Eh
Zero-point correction 0.248978 Eh
Thermal correction to Energy 0.267924 Eh
Thermal correction to Enthalpy 0.268869 Eh
Thermal correction to Gibbs Free Energy 0.198995 Eh
Sum of electronic and zero-point Energies -1235.637077 Eh
Sum of electronic and thermal Energies -1235.618130 Eh
Sum of electronic and thermal Enthalpies -1235.617186 Eh
Sum of electronic and thermal Free Energies -1235.687060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 -3.6623 -0.3774 4.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6692 -126.6360 -119.3188 -3.2475 0.7836 -2.0214

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