GENERAL INFO

Title: 000189073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 O 7 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: -2240.96389365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 -3.2056 -0.1604 3.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5333 -216.1641 -214.2202 -17.1070 -2.5974 -20.5244

JOB |

Energies

Energy Value Units
SCF Done: -2240.96387783 Eh
Zero-point correction 0.352648 Eh
Thermal correction to Energy 0.384830 Eh
Thermal correction to Enthalpy 0.385774 Eh
Thermal correction to Gibbs Free Energy 0.284271 Eh
Sum of electronic and zero-point Energies -2240.611230 Eh
Sum of electronic and thermal Energies -2240.579048 Eh
Sum of electronic and thermal Enthalpies -2240.578104 Eh
Sum of electronic and thermal Free Energies -2240.679607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9095 3.2797 -0.1785 3.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0328 -213.0235 -214.6401 -24.6593 3.0261 20.4579

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