GENERAL INFO

Title: 000199216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 S 1
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: -763.666478187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7153 -0.9611 0.8264 2.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9966 -75.8279 -60.7103 1.3942 1.7124 4.8660

JOB |

Energies

Energy Value Units
SCF Done: -763.666454706 Eh
Zero-point correction 0.169611 Eh
Thermal correction to Energy 0.180212 Eh
Thermal correction to Enthalpy 0.181156 Eh
Thermal correction to Gibbs Free Energy 0.132628 Eh
Sum of electronic and zero-point Energies -763.496844 Eh
Sum of electronic and thermal Energies -763.486243 Eh
Sum of electronic and thermal Enthalpies -763.485299 Eh
Sum of electronic and thermal Free Energies -763.533826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8842 0.8772 -0.4787 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7145 -77.0079 -59.2015 -0.0857 -1.6149 -0.8219

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