GENERAL INFO

Title: 000093596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65045
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: -764.865079706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 -1.8293 -0.1438 1.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6157 -65.8705 -70.0816 -0.8402 -1.4628 1.8305

JOB |

Energies

Energy Value Units
SCF Done: -764.865032745 Eh
Zero-point correction 0.192086 Eh
Thermal correction to Energy 0.203771 Eh
Thermal correction to Enthalpy 0.204715 Eh
Thermal correction to Gibbs Free Energy 0.152464 Eh
Sum of electronic and zero-point Energies -764.672947 Eh
Sum of electronic and thermal Energies -764.661262 Eh
Sum of electronic and thermal Enthalpies -764.660318 Eh
Sum of electronic and thermal Free Energies -764.712569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 1.8287 -0.2261 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6554 -65.3818 -70.7121 1.3002 1.1335 1.0721

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