GENERAL INFO

Title: 000211710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NOS2
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: -1429.51034301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9656 -1.9480 0.3127 2.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1719 -125.6460 -117.5752 7.3393 -2.7145 -1.5076

JOB |

Energies

Energy Value Units
SCF Done: -1429.51031169 Eh
Zero-point correction 0.251888 Eh
Thermal correction to Energy 0.268791 Eh
Thermal correction to Enthalpy 0.269736 Eh
Thermal correction to Gibbs Free Energy 0.203427 Eh
Sum of electronic and zero-point Energies -1429.258424 Eh
Sum of electronic and thermal Energies -1429.241520 Eh
Sum of electronic and thermal Enthalpies -1429.240576 Eh
Sum of electronic and thermal Free Energies -1429.306885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9077 -1.9826 0.2645 2.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3183 -124.1302 -117.6974 7.7195 -2.1669 -1.6885

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