GENERAL INFO

Title: 000284733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O4S3
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: -2298.28102826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -2.1827 9.9573 10.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0356 -209.8275 -172.7606 -0.1107 -0.0385 -4.4617

JOB |

Energies

Energy Value Units
SCF Done: -2298.28097036 Eh
Zero-point correction 0.304549 Eh
Thermal correction to Energy 0.332789 Eh
Thermal correction to Enthalpy 0.333733 Eh
Thermal correction to Gibbs Free Energy 0.239885 Eh
Sum of electronic and zero-point Energies -2297.976421 Eh
Sum of electronic and thermal Energies -2297.948181 Eh
Sum of electronic and thermal Enthalpies -2297.947237 Eh
Sum of electronic and thermal Free Energies -2298.041085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -4.8746 8.9538 10.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0367 -194.6860 -184.7036 0.0013 0.0135 -20.9448

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