GENERAL INFO

Title: 000166277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3 O 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2448.64769864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9505 2.2741 3.1218 13.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.7234 -205.7812 -234.4707 -21.8650 0.8167 -5.7225

JOB |

Energies

Energy Value Units
SCF Done: -2448.64768011 Eh
Zero-point correction 0.404057 Eh
Thermal correction to Energy 0.440408 Eh
Thermal correction to Enthalpy 0.441352 Eh
Thermal correction to Gibbs Free Energy 0.330168 Eh
Sum of electronic and zero-point Energies -2448.243623 Eh
Sum of electronic and thermal Energies -2448.207272 Eh
Sum of electronic and thermal Enthalpies -2448.206328 Eh
Sum of electronic and thermal Free Energies -2448.317512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9667 2.2580 3.0644 13.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.7600 -205.2081 -234.2571 -19.1470 0.9603 -6.1863

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