GENERAL INFO

Title: 000048201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30599
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: -992.587978040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6022 -3.0188 4.1611 5.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4737 -92.6118 -84.3143 -1.9457 -9.8328 0.0948

JOB |

Energies

Energy Value Units
SCF Done: -992.588017031 Eh
Zero-point correction 0.246523 Eh
Thermal correction to Energy 0.263515 Eh
Thermal correction to Enthalpy 0.264459 Eh
Thermal correction to Gibbs Free Energy 0.202481 Eh
Sum of electronic and zero-point Energies -992.341494 Eh
Sum of electronic and thermal Energies -992.324502 Eh
Sum of electronic and thermal Enthalpies -992.323558 Eh
Sum of electronic and thermal Free Energies -992.385536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2951 -2.3386 -4.6737 5.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6655 -92.3649 -83.2469 3.6088 -8.1771 -2.2167

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