GENERAL INFO

Title: 000191211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 2 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: -995.997373541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6028 1.6955 1.9657 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6322 -100.7685 -99.7282 -9.4364 2.5404 -3.7064

JOB |

Energies

Energy Value Units
SCF Done: -995.997361662 Eh
Zero-point correction 0.298776 Eh
Thermal correction to Energy 0.317988 Eh
Thermal correction to Enthalpy 0.318932 Eh
Thermal correction to Gibbs Free Energy 0.248086 Eh
Sum of electronic and zero-point Energies -995.698586 Eh
Sum of electronic and thermal Energies -995.679373 Eh
Sum of electronic and thermal Enthalpies -995.678429 Eh
Sum of electronic and thermal Free Energies -995.749276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1512 -0.3306 -2.1384 3.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6024 -102.4478 -98.6323 2.8902 -1.6625 -4.0147

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