GENERAL INFO

Title: 000055685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 4 S 3
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: -2111.78266996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5302 -1.8136 1.7998 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6800 -152.6140 -153.2595 24.3528 -3.8747 -0.6579

JOB |

Energies

Energy Value Units
SCF Done: -2111.78258330 Eh
Zero-point correction 0.262322 Eh
Thermal correction to Energy 0.285034 Eh
Thermal correction to Enthalpy 0.285978 Eh
Thermal correction to Gibbs Free Energy 0.203336 Eh
Sum of electronic and zero-point Energies -2111.520261 Eh
Sum of electronic and thermal Energies -2111.497549 Eh
Sum of electronic and thermal Enthalpies -2111.496605 Eh
Sum of electronic and thermal Free Energies -2111.579248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2207 1.9422 -2.1999 4.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3673 -147.4142 -152.1002 -19.3489 6.1316 -2.7351

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