GENERAL INFO

Title: 000125390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 3 S 2
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: -1658.31954547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4224 -1.5147 -0.8980 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0473 -142.6775 -142.2310 -40.9023 11.9783 1.7010

JOB |

Energies

Energy Value Units
SCF Done: -1658.31954347 Eh
Zero-point correction 0.316534 Eh
Thermal correction to Energy 0.337395 Eh
Thermal correction to Enthalpy 0.338339 Eh
Thermal correction to Gibbs Free Energy 0.262155 Eh
Sum of electronic and zero-point Energies -1658.003009 Eh
Sum of electronic and thermal Energies -1657.982148 Eh
Sum of electronic and thermal Enthalpies -1657.981204 Eh
Sum of electronic and thermal Free Energies -1658.057388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4657 1.1105 1.2880 2.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2183 -141.0090 -141.4205 43.6268 1.4817 1.2613

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