GENERAL INFO

Title: 000145763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1143.18806729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.2688 0.0100 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6988 -77.9921 -83.6511 -0.0211 -7.3390 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1143.18805267 Eh
Zero-point correction 0.221074 Eh
Thermal correction to Energy 0.236093 Eh
Thermal correction to Enthalpy 0.237038 Eh
Thermal correction to Gibbs Free Energy 0.175187 Eh
Sum of electronic and zero-point Energies -1142.966979 Eh
Sum of electronic and thermal Energies -1142.951959 Eh
Sum of electronic and thermal Enthalpies -1142.951015 Eh
Sum of electronic and thermal Free Energies -1143.012866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 3.2688 -0.0019 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2944 -76.9009 -84.0553 0.0063 6.7552 -0.0111

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