GENERAL INFO

Title: 000176980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 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: -841.206892407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3593 1.5868 0.8363 2.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0386 -78.7428 -75.2622 1.5747 1.3742 -2.2961

JOB |

Energies

Energy Value Units
SCF Done: -841.206877776 Eh
Zero-point correction 0.217639 Eh
Thermal correction to Energy 0.231814 Eh
Thermal correction to Enthalpy 0.232758 Eh
Thermal correction to Gibbs Free Energy 0.174729 Eh
Sum of electronic and zero-point Energies -840.989239 Eh
Sum of electronic and thermal Energies -840.975064 Eh
Sum of electronic and thermal Enthalpies -840.974119 Eh
Sum of electronic and thermal Free Energies -841.032149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4407 1.2795 1.0907 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8274 -78.1727 -76.2239 0.2040 1.4376 -2.9653

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