GENERAL INFO

Title: 000278783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO4S2
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: -1962.79035913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5843 0.9320 -4.8662 5.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5264 -172.7586 -164.7132 -8.9989 -31.9548 2.6337

JOB |

Energies

Energy Value Units
SCF Done: -1962.79030482 Eh
Zero-point correction 0.368906 Eh
Thermal correction to Energy 0.398308 Eh
Thermal correction to Enthalpy 0.399252 Eh
Thermal correction to Gibbs Free Energy 0.301582 Eh
Sum of electronic and zero-point Energies -1962.421399 Eh
Sum of electronic and thermal Energies -1962.391997 Eh
Sum of electronic and thermal Enthalpies -1962.391053 Eh
Sum of electronic and thermal Free Energies -1962.488723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 -5.0933 -2.0125 5.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4243 -174.5352 -182.2561 17.2360 10.0138 -7.6404

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