GENERAL INFO

Title: 000291366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NOS2
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: -1505.53461629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1051 2.7987 0.5527 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3719 -104.4060 -125.7900 2.6265 -5.7055 2.8989

JOB |

Energies

Energy Value Units
SCF Done: -1505.53459755 Eh
Zero-point correction 0.259377 Eh
Thermal correction to Energy 0.278598 Eh
Thermal correction to Enthalpy 0.279543 Eh
Thermal correction to Gibbs Free Energy 0.209645 Eh
Sum of electronic and zero-point Energies -1505.275220 Eh
Sum of electronic and thermal Energies -1505.255999 Eh
Sum of electronic and thermal Enthalpies -1505.255055 Eh
Sum of electronic and thermal Free Energies -1505.324953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1697 -2.8393 0.2447 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6272 -104.9785 -125.9312 1.3979 5.9693 -0.5856

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