GENERAL INFO

Title: 000281401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N6O5S
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: -1991.23237754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1977 3.3374 2.3558 7.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0002 -214.0603 -192.5232 -4.9774 -1.1954 14.3401

JOB |

Energies

Energy Value Units
SCF Done: -1991.23236641 Eh
Zero-point correction 0.441171 Eh
Thermal correction to Energy 0.476263 Eh
Thermal correction to Enthalpy 0.477207 Eh
Thermal correction to Gibbs Free Energy 0.366717 Eh
Sum of electronic and zero-point Energies -1990.791195 Eh
Sum of electronic and thermal Energies -1990.756103 Eh
Sum of electronic and thermal Enthalpies -1990.755159 Eh
Sum of electronic and thermal Free Energies -1990.865649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9668 4.0731 -1.7057 7.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4083 -187.3771 -218.8867 -0.8109 4.6594 10.6112

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