GENERAL INFO

Title: 000108617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.940267779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6112 0.6993 0.3785 1.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6653 -39.6224 -52.7202 -3.5674 1.2645 -0.5432

JOB |

Energies

Energy Value Units
SCF Done: -687.940221787 Eh
Zero-point correction 0.172893 Eh
Thermal correction to Energy 0.182450 Eh
Thermal correction to Enthalpy 0.183394 Eh
Thermal correction to Gibbs Free Energy 0.137735 Eh
Sum of electronic and zero-point Energies -687.767329 Eh
Sum of electronic and thermal Energies -687.757772 Eh
Sum of electronic and thermal Enthalpies -687.756828 Eh
Sum of electronic and thermal Free Energies -687.802486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6387 -0.7892 -0.6924 1.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1508 -38.5738 -52.7064 3.1636 -1.0841 0.1203

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