GENERAL INFO

Title: 000225657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2S2
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: -1390.43534806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3298 2.0629 -1.5809 2.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0570 -104.6089 -108.1529 5.8626 -0.9967 0.5679

JOB |

Energies

Energy Value Units
SCF Done: -1390.43545511 Eh
Zero-point correction 0.232798 Eh
Thermal correction to Energy 0.250639 Eh
Thermal correction to Enthalpy 0.251583 Eh
Thermal correction to Gibbs Free Energy 0.186348 Eh
Sum of electronic and zero-point Energies -1390.202658 Eh
Sum of electronic and thermal Energies -1390.184817 Eh
Sum of electronic and thermal Enthalpies -1390.183872 Eh
Sum of electronic and thermal Free Energies -1390.249107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0395 2.4003 1.0473 2.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9702 -104.3051 -107.7106 -1.4528 -1.6643 -0.8161

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