GENERAL INFO

Title: 000099601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 S 2
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: -1450.04807273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5915 2.9890 5.6878 6.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1789 -126.3373 -125.7660 1.7447 5.0049 -12.4764

JOB |

Energies

Energy Value Units
SCF Done: -1450.04804519 Eh
Zero-point correction 0.314779 Eh
Thermal correction to Energy 0.333531 Eh
Thermal correction to Enthalpy 0.334475 Eh
Thermal correction to Gibbs Free Energy 0.265223 Eh
Sum of electronic and zero-point Energies -1449.733267 Eh
Sum of electronic and thermal Energies -1449.714515 Eh
Sum of electronic and thermal Enthalpies -1449.713570 Eh
Sum of electronic and thermal Free Energies -1449.782823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5456 3.7034 -5.0524 6.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2647 -128.3122 -121.0419 -4.1832 6.2818 8.3119

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