GENERAL INFO

Title: 000288974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24N2O2S
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: -1623.19002215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3883 5.2627 1.3072 5.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5108 -180.2775 -186.6482 -36.2412 -10.5210 -3.3938

JOB |

Energies

Energy Value Units
SCF Done: -1623.19006405 Eh
Zero-point correction 0.425637 Eh
Thermal correction to Energy 0.451908 Eh
Thermal correction to Enthalpy 0.452852 Eh
Thermal correction to Gibbs Free Energy 0.366149 Eh
Sum of electronic and zero-point Energies -1622.764427 Eh
Sum of electronic and thermal Energies -1622.738156 Eh
Sum of electronic and thermal Enthalpies -1622.737212 Eh
Sum of electronic and thermal Free Energies -1622.823915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4572 5.3691 -0.4875 5.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6102 -179.2271 -184.7832 35.9481 -5.9908 0.7555

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