GENERAL INFO

Title: 000270127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O4S
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: -1701.00648815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7756 -3.7141 -2.9975 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0178 -187.3518 -187.9588 29.4251 5.7868 -5.4231

JOB |

Energies

Energy Value Units
SCF Done: -1701.00646675 Eh
Zero-point correction 0.488645 Eh
Thermal correction to Energy 0.517118 Eh
Thermal correction to Enthalpy 0.518062 Eh
Thermal correction to Gibbs Free Energy 0.428262 Eh
Sum of electronic and zero-point Energies -1700.517822 Eh
Sum of electronic and thermal Energies -1700.489349 Eh
Sum of electronic and thermal Enthalpies -1700.488404 Eh
Sum of electronic and thermal Free Energies -1700.578205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5628 4.1532 2.6631 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3793 -192.1959 -186.7385 -28.2628 -2.5321 -5.3320

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