GENERAL INFO

Title: 000260091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2OS2
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: -1676.25922076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2758 -0.1669 -0.3919 9.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2765 -145.8543 -148.8608 2.9269 17.8000 3.1312

JOB |

Energies

Energy Value Units
SCF Done: -1676.25923440 Eh
Zero-point correction 0.316791 Eh
Thermal correction to Energy 0.339591 Eh
Thermal correction to Enthalpy 0.340535 Eh
Thermal correction to Gibbs Free Energy 0.261701 Eh
Sum of electronic and zero-point Energies -1675.942443 Eh
Sum of electronic and thermal Energies -1675.919644 Eh
Sum of electronic and thermal Enthalpies -1675.918699 Eh
Sum of electronic and thermal Free Energies -1675.997534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2672 0.5307 0.2499 9.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3530 -146.8186 -148.0696 16.0060 -1.3419 2.9430

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