GENERAL INFO

Title: 000045368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -959.911257240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6382 -0.4516 0.1763 1.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0866 -98.8232 -101.7864 0.4131 -1.4886 2.4947

JOB |

Energies

Energy Value Units
SCF Done: -959.911231363 Eh
Zero-point correction 0.309716 Eh
Thermal correction to Energy 0.327362 Eh
Thermal correction to Enthalpy 0.328306 Eh
Thermal correction to Gibbs Free Energy 0.261818 Eh
Sum of electronic and zero-point Energies -959.601515 Eh
Sum of electronic and thermal Energies -959.583870 Eh
Sum of electronic and thermal Enthalpies -959.582925 Eh
Sum of electronic and thermal Free Energies -959.649413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6633 0.2513 -0.2984 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7075 -97.4769 -103.1324 0.6168 0.9980 1.1613

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