GENERAL INFO

Title: 000093320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -687.543978855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5302 -0.0049 0.0197 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0123 -56.8755 -56.6852 13.0869 -0.2118 0.0256

JOB |

Energies

Energy Value Units
SCF Done: -687.543978619 Eh
Zero-point correction 0.157717 Eh
Thermal correction to Energy 0.168367 Eh
Thermal correction to Enthalpy 0.169311 Eh
Thermal correction to Gibbs Free Energy 0.120049 Eh
Sum of electronic and zero-point Energies -687.386261 Eh
Sum of electronic and thermal Energies -687.375612 Eh
Sum of electronic and thermal Enthalpies -687.374668 Eh
Sum of electronic and thermal Free Energies -687.423930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5302 -0.0224 0.0137 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0721 -57.0080 -56.6842 13.4660 -0.0226 0.0029

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