GENERAL INFO

Title: 000217403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20NOS2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1546.35392569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4184 -0.1202 -0.7505 7.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8659 -100.4910 -126.1400 -1.3031 8.3226 1.2906

JOB |

Energies

Energy Value Units
SCF Done: -1546.35394272 Eh
Zero-point correction 0.325379 Eh
Thermal correction to Energy 0.345013 Eh
Thermal correction to Enthalpy 0.345957 Eh
Thermal correction to Gibbs Free Energy 0.277077 Eh
Sum of electronic and zero-point Energies -1546.028564 Eh
Sum of electronic and thermal Energies -1546.008930 Eh
Sum of electronic and thermal Enthalpies -1546.007986 Eh
Sum of electronic and thermal Free Energies -1546.076866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7405 1.7666 -0.0191 6.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3304 -98.7986 -125.8339 -9.4430 4.4176 4.9647

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