GENERAL INFO

Title: 000095532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60884
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: -841.237267093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9284 1.4901 1.4772 4.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7253 -84.6570 -75.4818 1.6261 4.2789 -2.2872

JOB |

Energies

Energy Value Units
SCF Done: -841.237201197 Eh
Zero-point correction 0.220024 Eh
Thermal correction to Energy 0.232934 Eh
Thermal correction to Enthalpy 0.233878 Eh
Thermal correction to Gibbs Free Energy 0.181304 Eh
Sum of electronic and zero-point Energies -841.017177 Eh
Sum of electronic and thermal Energies -841.004268 Eh
Sum of electronic and thermal Enthalpies -841.003323 Eh
Sum of electronic and thermal Free Energies -841.055897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8259 1.6633 1.5592 4.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0798 -84.9069 -75.8540 0.6378 4.1254 -3.5521

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