GENERAL INFO

Title: 000210700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O2S4
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: -2781.68155022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4952 9.0241 -1.4872 9.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4990 -246.1931 -208.5445 4.6153 14.2385 7.5714

JOB |

Energies

Energy Value Units
SCF Done: -2781.68155267 Eh
Zero-point correction 0.473327 Eh
Thermal correction to Energy 0.505275 Eh
Thermal correction to Enthalpy 0.506219 Eh
Thermal correction to Gibbs Free Energy 0.404293 Eh
Sum of electronic and zero-point Energies -2781.208226 Eh
Sum of electronic and thermal Energies -2781.176278 Eh
Sum of electronic and thermal Enthalpies -2781.175333 Eh
Sum of electronic and thermal Free Energies -2781.277260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 9.1582 0.0282 9.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4308 -240.2861 -204.0451 0.0994 14.0621 0.0920

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