GENERAL INFO

Title: 000257088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NOS
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: -879.261404832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1574 -0.6573 2.8210 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6591 -80.4126 -91.0761 -3.1317 -0.8576 4.2448

JOB |

Energies

Energy Value Units
SCF Done: -879.261386065 Eh
Zero-point correction 0.223661 Eh
Thermal correction to Energy 0.237533 Eh
Thermal correction to Enthalpy 0.238477 Eh
Thermal correction to Gibbs Free Energy 0.183782 Eh
Sum of electronic and zero-point Energies -879.037725 Eh
Sum of electronic and thermal Energies -879.023853 Eh
Sum of electronic and thermal Enthalpies -879.022909 Eh
Sum of electronic and thermal Free Energies -879.077604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3104 -0.9141 -2.6207 3.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0756 -81.0709 -90.7715 2.8299 -2.6346 -5.6410

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