GENERAL INFO

Title: 000048204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30598
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: -842.430188510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 1.4202 1.7460 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8603 -71.9512 -83.3986 -3.0236 -5.9578 -4.2445

JOB |

Energies

Energy Value Units
SCF Done: -842.430230207 Eh
Zero-point correction 0.240310 Eh
Thermal correction to Energy 0.255223 Eh
Thermal correction to Enthalpy 0.256167 Eh
Thermal correction to Gibbs Free Energy 0.198896 Eh
Sum of electronic and zero-point Energies -842.189920 Eh
Sum of electronic and thermal Energies -842.175008 Eh
Sum of electronic and thermal Enthalpies -842.174063 Eh
Sum of electronic and thermal Free Energies -842.231335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6476 1.7546 -1.4166 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9167 -74.5816 -81.1882 4.4098 -5.3702 6.4968

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