GENERAL INFO

Title: 000035707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 S 2
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: -1165.59178638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3422 0.6360 0.2902 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1325 -70.6029 -73.7067 -0.0884 0.0340 1.1520

JOB |

Energies

Energy Value Units
SCF Done: -1165.59172331 Eh
Zero-point correction 0.254913 Eh
Thermal correction to Energy 0.268618 Eh
Thermal correction to Enthalpy 0.269562 Eh
Thermal correction to Gibbs Free Energy 0.214561 Eh
Sum of electronic and zero-point Energies -1165.336811 Eh
Sum of electronic and thermal Energies -1165.323105 Eh
Sum of electronic and thermal Enthalpies -1165.322161 Eh
Sum of electronic and thermal Free Energies -1165.377162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3834 -0.3542 0.3571 8.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8728 -70.2790 -74.0845 -0.5561 -0.1054 -0.4374

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