GENERAL INFO

Title: 000148490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2 O 4 S 1
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: -1774.84539744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9470 -0.7767 -3.0739 4.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3563 -176.3716 -194.3650 6.2425 -21.6583 0.7085

JOB |

Energies

Energy Value Units
SCF Done: -1774.84547720 Eh
Zero-point correction 0.457693 Eh
Thermal correction to Energy 0.488202 Eh
Thermal correction to Enthalpy 0.489147 Eh
Thermal correction to Gibbs Free Energy 0.390215 Eh
Sum of electronic and zero-point Energies -1774.387785 Eh
Sum of electronic and thermal Energies -1774.357275 Eh
Sum of electronic and thermal Enthalpies -1774.356331 Eh
Sum of electronic and thermal Free Energies -1774.455262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0434 -0.2231 3.0696 4.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2287 -178.2017 -193.2266 -8.2730 -21.2831 -3.9163

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