GENERAL INFO

Title: 000281426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N5O6S
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: -1972.99628130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8609 3.0984 -2.8033 5.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9979 -192.2757 -211.0618 -15.2777 28.0979 -17.4001

JOB |

Energies

Energy Value Units
SCF Done: -1972.99627486 Eh
Zero-point correction 0.420895 Eh
Thermal correction to Energy 0.455903 Eh
Thermal correction to Enthalpy 0.456847 Eh
Thermal correction to Gibbs Free Energy 0.349113 Eh
Sum of electronic and zero-point Energies -1972.575380 Eh
Sum of electronic and thermal Energies -1972.540372 Eh
Sum of electronic and thermal Enthalpies -1972.539428 Eh
Sum of electronic and thermal Free Energies -1972.647162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0334 3.8373 1.1696 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1923 -182.5473 -218.2922 29.9875 18.4886 1.4175

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