GENERAL INFO

Title: 000045409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28215
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: -1526.15827218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 -2.9043 -0.6223 2.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2788 -121.1139 -130.0410 -6.5119 3.8899 8.7245

JOB |

Energies

Energy Value Units
SCF Done: -1526.15823468 Eh
Zero-point correction 0.324359 Eh
Thermal correction to Energy 0.345614 Eh
Thermal correction to Enthalpy 0.346558 Eh
Thermal correction to Gibbs Free Energy 0.268734 Eh
Sum of electronic and zero-point Energies -1525.833876 Eh
Sum of electronic and thermal Energies -1525.812621 Eh
Sum of electronic and thermal Enthalpies -1525.811676 Eh
Sum of electronic and thermal Free Energies -1525.889501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2805 -2.5530 -1.4998 2.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3876 -116.9861 -135.2330 2.8454 7.1615 3.4356

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