GENERAL INFO

Title: 000052303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -1300.18418919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2561 0.1603 0.2317 0.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1360 -100.5170 -102.3359 -11.4139 -4.1383 0.2618

JOB |

Energies

Energy Value Units
SCF Done: -1300.18408138 Eh
Zero-point correction 0.330229 Eh
Thermal correction to Energy 0.349937 Eh
Thermal correction to Enthalpy 0.350881 Eh
Thermal correction to Gibbs Free Energy 0.277068 Eh
Sum of electronic and zero-point Energies -1299.853852 Eh
Sum of electronic and thermal Energies -1299.834145 Eh
Sum of electronic and thermal Enthalpies -1299.833201 Eh
Sum of electronic and thermal Free Energies -1299.907014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 -0.2076 0.2155 0.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8158 -98.9254 -102.2292 -9.5307 1.6543 -0.5031

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