GENERAL INFO

Title: 000113320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -842.397423511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5114 0.7115 -1.0215 1.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2790 -79.3061 -77.1438 -0.7168 -2.6188 -0.8860

JOB |

Energies

Energy Value Units
SCF Done: -842.397417685 Eh
Zero-point correction 0.239764 Eh
Thermal correction to Energy 0.254722 Eh
Thermal correction to Enthalpy 0.255667 Eh
Thermal correction to Gibbs Free Energy 0.192887 Eh
Sum of electronic and zero-point Energies -842.157654 Eh
Sum of electronic and thermal Energies -842.142695 Eh
Sum of electronic and thermal Enthalpies -842.141751 Eh
Sum of electronic and thermal Free Energies -842.204531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5293 -0.1383 1.2298 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2014 -79.2946 -77.0173 1.7825 -1.6687 -1.2481

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