GENERAL INFO

Title: 000259529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N3O4S2
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: -2070.95785256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1751 4.5266 -1.6674 5.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.7090 -184.5913 -185.1968 28.0449 4.7918 -2.4959

JOB |

Energies

Energy Value Units
SCF Done: -2070.95781477 Eh
Zero-point correction 0.361708 Eh
Thermal correction to Energy 0.390140 Eh
Thermal correction to Enthalpy 0.391084 Eh
Thermal correction to Gibbs Free Energy 0.294225 Eh
Sum of electronic and zero-point Energies -2070.596107 Eh
Sum of electronic and thermal Energies -2070.567674 Eh
Sum of electronic and thermal Enthalpies -2070.566730 Eh
Sum of electronic and thermal Free Energies -2070.663590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8926 -4.9809 0.4100 5.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.8465 -182.2144 -186.3426 -14.5638 -11.8279 -1.6480

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