GENERAL INFO

Title: 000206170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NOS2
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: -1699.44902685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6911 1.2089 -2.8886 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6049 -158.2371 -160.6610 -0.8063 -14.2586 6.0621

JOB |

Energies

Energy Value Units
SCF Done: -1699.44892143 Eh
Zero-point correction 0.362699 Eh
Thermal correction to Energy 0.383861 Eh
Thermal correction to Enthalpy 0.384805 Eh
Thermal correction to Gibbs Free Energy 0.309835 Eh
Sum of electronic and zero-point Energies -1699.086223 Eh
Sum of electronic and thermal Energies -1699.065060 Eh
Sum of electronic and thermal Enthalpies -1699.064116 Eh
Sum of electronic and thermal Free Energies -1699.139087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6029 1.8656 -2.5723 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3554 -159.0204 -156.0036 0.2004 -12.2049 9.0044

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