GENERAL INFO

Title: 000005591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 5 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: -1757.90617468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9295 1.5312 -0.8810 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5206 -201.9418 -182.2451 -11.1304 -8.4499 6.8168

JOB |

Energies

Energy Value Units
SCF Done: -1757.90615901 Eh
Zero-point correction 0.461220 Eh
Thermal correction to Energy 0.492085 Eh
Thermal correction to Enthalpy 0.493029 Eh
Thermal correction to Gibbs Free Energy 0.396064 Eh
Sum of electronic and zero-point Energies -1757.444939 Eh
Sum of electronic and thermal Energies -1757.414074 Eh
Sum of electronic and thermal Enthalpies -1757.413130 Eh
Sum of electronic and thermal Free Energies -1757.510095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8805 -1.5447 -0.9602 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7273 -201.7761 -182.3247 -10.6211 8.2987 -7.3274

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