GENERAL INFO

Title: 000093597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -764.864996110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9467 0.4423 -0.2661 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5779 -65.3820 -70.4945 -2.6074 -0.3798 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -764.865013934 Eh
Zero-point correction 0.192411 Eh
Thermal correction to Energy 0.203966 Eh
Thermal correction to Enthalpy 0.204910 Eh
Thermal correction to Gibbs Free Energy 0.153214 Eh
Sum of electronic and zero-point Energies -764.672603 Eh
Sum of electronic and thermal Energies -764.661048 Eh
Sum of electronic and thermal Enthalpies -764.660104 Eh
Sum of electronic and thermal Free Energies -764.711800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 0.8209 0.3463 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7772 -64.4127 -70.5599 1.6614 -0.5141 -0.1402

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