GENERAL INFO

Title: 000248039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NS
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: -801.741087447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9382 2.2624 -0.0184 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4392 -67.8211 -77.6647 3.9318 -0.0166 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -801.741071861 Eh
Zero-point correction 0.176654 Eh
Thermal correction to Energy 0.186578 Eh
Thermal correction to Enthalpy 0.187522 Eh
Thermal correction to Gibbs Free Energy 0.142142 Eh
Sum of electronic and zero-point Energies -801.564418 Eh
Sum of electronic and thermal Energies -801.554494 Eh
Sum of electronic and thermal Enthalpies -801.553550 Eh
Sum of electronic and thermal Free Energies -801.598930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8638 -2.3243 0.0168 2.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5583 -66.9818 -77.6645 -3.7296 0.0104 -0.0147

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