GENERAL INFO

Title: 000113894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 2 O 4 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2093.53679222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5032 -4.2499 -1.4393 6.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7289 -144.0052 -189.8860 0.6660 0.2433 -1.5981

JOB |

Energies

Energy Value Units
SCF Done: -2093.53674388 Eh
Zero-point correction 0.392551 Eh
Thermal correction to Energy 0.421881 Eh
Thermal correction to Enthalpy 0.422825 Eh
Thermal correction to Gibbs Free Energy 0.327284 Eh
Sum of electronic and zero-point Energies -2093.144193 Eh
Sum of electronic and thermal Energies -2093.114863 Eh
Sum of electronic and thermal Enthalpies -2093.113919 Eh
Sum of electronic and thermal Free Energies -2093.209460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8804 -4.0837 -0.4493 4.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1514 -144.6450 -189.9888 2.3999 -2.1557 -4.0239

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