GENERAL INFO

Title: 000285068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O4S
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: -1693.76142943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 6.2474 0.9438 6.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7869 -215.8058 -159.1746 5.0108 18.0999 -7.7674

JOB |

Energies

Energy Value Units
SCF Done: -1693.76143154 Eh
Zero-point correction 0.442440 Eh
Thermal correction to Energy 0.469922 Eh
Thermal correction to Enthalpy 0.470866 Eh
Thermal correction to Gibbs Free Energy 0.382960 Eh
Sum of electronic and zero-point Energies -1693.318992 Eh
Sum of electronic and thermal Energies -1693.291510 Eh
Sum of electronic and thermal Enthalpies -1693.290565 Eh
Sum of electronic and thermal Free Energies -1693.378472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0449 -6.2888 -0.7217 6.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2531 -215.7789 -159.0724 -5.0879 -17.9152 -5.6992

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