GENERAL INFO

Title: 000269352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O6S2
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: -2237.15456096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0009 -3.5977 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.1220 -200.1746 -214.9179 45.0387 0.0011 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -2237.15456320 Eh
Zero-point correction 0.355260 Eh
Thermal correction to Energy 0.386926 Eh
Thermal correction to Enthalpy 0.387870 Eh
Thermal correction to Gibbs Free Energy 0.287053 Eh
Sum of electronic and zero-point Energies -2236.799304 Eh
Sum of electronic and thermal Energies -2236.767637 Eh
Sum of electronic and thermal Enthalpies -2236.766693 Eh
Sum of electronic and thermal Free Energies -2236.867510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0016 -3.5977 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.4598 -200.8367 -214.6848 45.6687 0.0087 0.0068

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