GENERAL INFO

Title: 000286035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O6S
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: -1841.52548494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 11.2203 0.0864 11.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1083 -202.7088 -208.7912 0.4459 -51.4370 0.2213

JOB |

Energies

Energy Value Units
SCF Done: -1841.52551226 Eh
Zero-point correction 0.403691 Eh
Thermal correction to Energy 0.432019 Eh
Thermal correction to Enthalpy 0.432964 Eh
Thermal correction to Gibbs Free Energy 0.342275 Eh
Sum of electronic and zero-point Energies -1841.121821 Eh
Sum of electronic and thermal Energies -1841.093493 Eh
Sum of electronic and thermal Enthalpies -1841.092549 Eh
Sum of electronic and thermal Free Energies -1841.183237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0330 11.2196 -0.0895 11.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8176 -199.1017 -203.0798 -0.5294 -54.2475 -0.0489

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