GENERAL INFO

Title: 000032519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1068.83290843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9416 2.5846 1.3556 3.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4959 -93.4569 -98.4399 5.1308 11.0748 2.9671

JOB |

Energies

Energy Value Units
SCF Done: -1068.83281007 Eh
Zero-point correction 0.264668 Eh
Thermal correction to Energy 0.279395 Eh
Thermal correction to Enthalpy 0.280339 Eh
Thermal correction to Gibbs Free Energy 0.221123 Eh
Sum of electronic and zero-point Energies -1068.568142 Eh
Sum of electronic and thermal Energies -1068.553415 Eh
Sum of electronic and thermal Enthalpies -1068.552471 Eh
Sum of electronic and thermal Free Energies -1068.611687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7642 2.5683 -1.4910 3.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9391 -93.7052 -98.4103 -5.1043 11.7520 -2.5024

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