GENERAL INFO

Title: 000250177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S3
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: -2108.99247427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7094 4.9836 3.2284 5.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4058 -169.3984 -146.4011 -26.1467 12.6205 4.6492

JOB |

Energies

Energy Value Units
SCF Done: -2108.99249097 Eh
Zero-point correction 0.283326 Eh
Thermal correction to Energy 0.307953 Eh
Thermal correction to Enthalpy 0.308897 Eh
Thermal correction to Gibbs Free Energy 0.224553 Eh
Sum of electronic and zero-point Energies -2108.709165 Eh
Sum of electronic and thermal Energies -2108.684538 Eh
Sum of electronic and thermal Enthalpies -2108.683594 Eh
Sum of electronic and thermal Free Energies -2108.767938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8218 -2.0730 5.5489 5.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4687 -170.5885 -152.5140 -25.9111 4.6096 11.2177

Report data Creative Commons License
This HTML file Creative Commons License