GENERAL INFO

Title: 000207123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1297.82602180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3246 0.9587 -0.0248 4.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5173 -100.0086 -104.3521 -5.6180 -2.6033 -0.5855

JOB |

Energies

Energy Value Units
SCF Done: -1297.82602656 Eh
Zero-point correction 0.288319 Eh
Thermal correction to Energy 0.305005 Eh
Thermal correction to Enthalpy 0.305950 Eh
Thermal correction to Gibbs Free Energy 0.243012 Eh
Sum of electronic and zero-point Energies -1297.537708 Eh
Sum of electronic and thermal Energies -1297.521021 Eh
Sum of electronic and thermal Enthalpies -1297.520077 Eh
Sum of electronic and thermal Free Energies -1297.583014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2933 -1.0821 0.1199 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2464 -100.4311 -104.2757 -5.1631 3.5835 -0.3570

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