GENERAL INFO

Title: 000284773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NOS
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: -916.139367049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1333 -1.1866 1.1549 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3039 -83.7695 -86.5177 0.5643 3.2021 3.1494

JOB |

Energies

Energy Value Units
SCF Done: -916.139370450 Eh
Zero-point correction 0.208948 Eh
Thermal correction to Energy 0.222713 Eh
Thermal correction to Enthalpy 0.223657 Eh
Thermal correction to Gibbs Free Energy 0.166613 Eh
Sum of electronic and zero-point Energies -915.930423 Eh
Sum of electronic and thermal Energies -915.916657 Eh
Sum of electronic and thermal Enthalpies -915.915713 Eh
Sum of electronic and thermal Free Energies -915.972757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2121 -0.5546 1.5001 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9480 -81.8146 -87.8796 2.3459 3.1310 1.0954

Report data Creative Commons License
This HTML file Creative Commons License