GENERAL INFO

Title: 000269779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NS
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: -763.664252960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2111 3.0825 -1.0821 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9119 -65.4531 -68.9911 -3.7412 -5.3117 3.7438

JOB |

Energies

Energy Value Units
SCF Done: -763.664261365 Eh
Zero-point correction 0.169359 Eh
Thermal correction to Energy 0.179775 Eh
Thermal correction to Enthalpy 0.180719 Eh
Thermal correction to Gibbs Free Energy 0.131107 Eh
Sum of electronic and zero-point Energies -763.494903 Eh
Sum of electronic and thermal Energies -763.484486 Eh
Sum of electronic and thermal Enthalpies -763.483542 Eh
Sum of electronic and thermal Free Energies -763.533154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1830 2.6359 1.9326 3.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8017 -63.6058 -70.1679 6.1718 -2.0959 -2.4357

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