GENERAL INFO

Title: 000198564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 S 4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2090.85826151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0038 -0.0005 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
60.5533 -102.1478 -116.6593 -0.0004 -0.0688 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2090.85826151 Eh
Zero-point correction 0.254458 Eh
Thermal correction to Energy 0.271035 Eh
Thermal correction to Enthalpy 0.271979 Eh
Thermal correction to Gibbs Free Energy 0.208865 Eh
Sum of electronic and zero-point Energies -2090.603804 Eh
Sum of electronic and thermal Energies -2090.587226 Eh
Sum of electronic and thermal Enthalpies -2090.586282 Eh
Sum of electronic and thermal Free Energies -2090.649396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
60.5533 -102.1478 -116.6593 0.0001 -0.0009 0.0000

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