GENERAL INFO

Title: 000220811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NOS2
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: -1315.27949241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3902 1.5403 1.4545 2.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7973 -99.3348 -98.7782 6.0310 1.4602 -2.8215

JOB |

Energies

Energy Value Units
SCF Done: -1315.27938797 Eh
Zero-point correction 0.235406 Eh
Thermal correction to Energy 0.249717 Eh
Thermal correction to Enthalpy 0.250661 Eh
Thermal correction to Gibbs Free Energy 0.191180 Eh
Sum of electronic and zero-point Energies -1315.043982 Eh
Sum of electronic and thermal Energies -1315.029671 Eh
Sum of electronic and thermal Enthalpies -1315.028727 Eh
Sum of electronic and thermal Free Energies -1315.088208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4245 -2.0977 0.2431 2.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3921 -101.4741 -96.6707 -4.9599 3.5417 1.3174

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