GENERAL INFO

Title: 000276617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2S2
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: -1300.55888266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8259 -3.5675 0.6344 4.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8660 -98.4341 -96.8452 19.4497 -8.2876 -5.5100

JOB |

Energies

Energy Value Units
SCF Done: -1300.55885506 Eh
Zero-point correction 0.277572 Eh
Thermal correction to Energy 0.296216 Eh
Thermal correction to Enthalpy 0.297160 Eh
Thermal correction to Gibbs Free Energy 0.227758 Eh
Sum of electronic and zero-point Energies -1300.281283 Eh
Sum of electronic and thermal Energies -1300.262639 Eh
Sum of electronic and thermal Enthalpies -1300.261695 Eh
Sum of electronic and thermal Free Energies -1300.331097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9306 -0.7711 3.4541 4.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2867 -94.9644 -98.3572 -7.8250 16.2011 -6.8221

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