GENERAL INFO

Title: 000256607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4S2
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: -1978.65586777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5540 2.1071 1.3944 8.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5639 -176.8870 -169.4824 10.0243 12.7825 3.2667

JOB |

Energies

Energy Value Units
SCF Done: -1978.65577458 Eh
Zero-point correction 0.355711 Eh
Thermal correction to Energy 0.383723 Eh
Thermal correction to Enthalpy 0.384667 Eh
Thermal correction to Gibbs Free Energy 0.293183 Eh
Sum of electronic and zero-point Energies -1978.300063 Eh
Sum of electronic and thermal Energies -1978.272051 Eh
Sum of electronic and thermal Enthalpies -1978.271107 Eh
Sum of electronic and thermal Free Energies -1978.362591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9036 0.1975 -0.4919 8.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5551 -162.0342 -176.6522 -11.7953 0.7765 -2.7258

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