GENERAL INFO

Title: 000095535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -880.489892781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6424 1.8544 2.4786 4.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9504 -90.0536 -82.7836 4.3112 -3.3317 -0.6446

JOB |

Energies

Energy Value Units
SCF Done: -880.489924528 Eh
Zero-point correction 0.247931 Eh
Thermal correction to Energy 0.262045 Eh
Thermal correction to Enthalpy 0.262989 Eh
Thermal correction to Gibbs Free Energy 0.206921 Eh
Sum of electronic and zero-point Energies -880.241994 Eh
Sum of electronic and thermal Energies -880.227880 Eh
Sum of electronic and thermal Enthalpies -880.226935 Eh
Sum of electronic and thermal Free Energies -880.283003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5632 0.5341 3.1163 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3454 -88.1430 -84.6708 5.7742 -1.1969 -3.8758

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