GENERAL INFO

Title: 000277465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2S3
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: -1957.72283665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1930 2.6674 -3.5199 4.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6545 -131.3060 -146.8962 -3.1203 13.5693 5.5405

JOB |

Energies

Energy Value Units
SCF Done: -1957.72283723 Eh
Zero-point correction 0.270670 Eh
Thermal correction to Energy 0.291101 Eh
Thermal correction to Enthalpy 0.292045 Eh
Thermal correction to Gibbs Free Energy 0.219486 Eh
Sum of electronic and zero-point Energies -1957.452167 Eh
Sum of electronic and thermal Energies -1957.431737 Eh
Sum of electronic and thermal Enthalpies -1957.430793 Eh
Sum of electronic and thermal Free Energies -1957.503351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6977 1.6233 -4.3358 4.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8280 -129.2037 -150.3265 1.0401 14.1803 1.3628

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