GENERAL INFO

Title: 000201339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1185.22332468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 -8.1420 -1.6321 8.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4687 -144.2356 -112.7555 -7.3851 5.2261 0.0540

JOB |

Energies

Energy Value Units
SCF Done: -1185.22330856 Eh
Zero-point correction 0.319695 Eh
Thermal correction to Energy 0.341420 Eh
Thermal correction to Enthalpy 0.342364 Eh
Thermal correction to Gibbs Free Energy 0.266345 Eh
Sum of electronic and zero-point Energies -1184.903614 Eh
Sum of electronic and thermal Energies -1184.881889 Eh
Sum of electronic and thermal Enthalpies -1184.880945 Eh
Sum of electronic and thermal Free Energies -1184.956964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5733 -8.1110 1.7910 8.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4644 -133.8482 -111.5620 14.1154 5.5549 -0.2932

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