GENERAL INFO

Title: 000178635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -992.560571108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9332 -0.7557 0.6630 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1863 -85.0370 -95.6356 -10.6748 2.5709 0.5177

JOB |

Energies

Energy Value Units
SCF Done: -992.560558055 Eh
Zero-point correction 0.246083 Eh
Thermal correction to Energy 0.263649 Eh
Thermal correction to Enthalpy 0.264593 Eh
Thermal correction to Gibbs Free Energy 0.199268 Eh
Sum of electronic and zero-point Energies -992.314476 Eh
Sum of electronic and thermal Energies -992.296909 Eh
Sum of electronic and thermal Enthalpies -992.295965 Eh
Sum of electronic and thermal Free Energies -992.361290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9541 -0.6623 -0.6042 5.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9074 -84.5729 -95.5760 10.4768 2.3704 -0.5807

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