GENERAL INFO

Title: 000227729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2OS2
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: -1256.38980130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1697 -2.7771 3.7255 4.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8510 -87.9804 -97.4255 -0.3667 -3.3208 7.7576

JOB |

Energies

Energy Value Units
SCF Done: -1256.38979700 Eh
Zero-point correction 0.229117 Eh
Thermal correction to Energy 0.245965 Eh
Thermal correction to Enthalpy 0.246909 Eh
Thermal correction to Gibbs Free Energy 0.181063 Eh
Sum of electronic and zero-point Energies -1256.160681 Eh
Sum of electronic and thermal Energies -1256.143832 Eh
Sum of electronic and thermal Enthalpies -1256.142888 Eh
Sum of electronic and thermal Free Energies -1256.208734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6860 -4.7420 0.0075 4.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7388 -99.3530 -84.0544 -1.3038 0.0418 -0.1331

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