GENERAL INFO

Title: 000199260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1526.16346736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0350 -0.0226 3.8674 3.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1817 -150.1979 -126.4555 5.9300 0.0944 -0.1581

JOB |

Energies

Energy Value Units
SCF Done: -1526.16348924 Eh
Zero-point correction 0.324915 Eh
Thermal correction to Energy 0.346387 Eh
Thermal correction to Enthalpy 0.347331 Eh
Thermal correction to Gibbs Free Energy 0.270349 Eh
Sum of electronic and zero-point Energies -1525.838574 Eh
Sum of electronic and thermal Energies -1525.817103 Eh
Sum of electronic and thermal Enthalpies -1525.816158 Eh
Sum of electronic and thermal Free Energies -1525.893140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 0.0224 3.8675 3.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7614 -149.6178 -125.4871 7.6604 -0.0390 0.1083

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