GENERAL INFO

Title: 000282149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NOS
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: -841.194846077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1139 1.2856 -1.1534 1.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1566 -75.7794 -67.6883 4.5043 4.5804 1.6931

JOB |

Energies

Energy Value Units
SCF Done: -841.194869158 Eh
Zero-point correction 0.223254 Eh
Thermal correction to Energy 0.234143 Eh
Thermal correction to Enthalpy 0.235087 Eh
Thermal correction to Gibbs Free Energy 0.187669 Eh
Sum of electronic and zero-point Energies -840.971615 Eh
Sum of electronic and thermal Energies -840.960726 Eh
Sum of electronic and thermal Enthalpies -840.959782 Eh
Sum of electronic and thermal Free Energies -841.007200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3294 1.2383 -1.1634 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1306 -73.4128 -67.7246 0.8731 3.7991 3.0844

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