GENERAL INFO

Title: 000120887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -958.716478880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3710 -1.1601 0.3872 1.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4309 -105.0176 -92.8927 -5.2970 -0.4180 0.2473

JOB |

Energies

Energy Value Units
SCF Done: -958.716328437 Eh
Zero-point correction 0.289189 Eh
Thermal correction to Energy 0.304101 Eh
Thermal correction to Enthalpy 0.305046 Eh
Thermal correction to Gibbs Free Energy 0.244908 Eh
Sum of electronic and zero-point Energies -958.427139 Eh
Sum of electronic and thermal Energies -958.412227 Eh
Sum of electronic and thermal Enthalpies -958.411283 Eh
Sum of electronic and thermal Free Energies -958.471421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5100 -0.9851 -0.3554 1.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7572 -103.1060 -92.9166 5.8888 -0.4575 -0.1006

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