GENERAL INFO

Title: 000013487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1716.85704628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1846 -3.5986 -0.2631 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3190 -118.8740 -167.7133 1.6294 3.7405 0.9089

JOB |

Energies

Energy Value Units
SCF Done: -1716.85705082 Eh
Zero-point correction 0.366760 Eh
Thermal correction to Energy 0.390046 Eh
Thermal correction to Enthalpy 0.390990 Eh
Thermal correction to Gibbs Free Energy 0.312152 Eh
Sum of electronic and zero-point Energies -1716.490291 Eh
Sum of electronic and thermal Energies -1716.467005 Eh
Sum of electronic and thermal Enthalpies -1716.466061 Eh
Sum of electronic and thermal Free Energies -1716.544899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 3.7992 0.0024 3.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2043 -118.5868 -167.8274 0.0011 -0.8997 -0.0148

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