GENERAL INFO

Title: 000299068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NOS
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: -842.415612545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 3.6955 -0.0215 3.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6456 -81.6444 -77.4509 -9.4798 0.0649 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -842.415606531 Eh
Zero-point correction 0.239907 Eh
Thermal correction to Energy 0.254876 Eh
Thermal correction to Enthalpy 0.255820 Eh
Thermal correction to Gibbs Free Energy 0.196537 Eh
Sum of electronic and zero-point Energies -842.175699 Eh
Sum of electronic and thermal Energies -842.160730 Eh
Sum of electronic and thermal Enthalpies -842.159786 Eh
Sum of electronic and thermal Free Energies -842.219070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 -3.6692 0.0005 3.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6754 -79.6235 -77.4506 9.8162 -0.0052 0.0008

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