GENERAL INFO

Title: 000026388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 3 S 2
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: -2038.67042975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0000 -9.9852 -4.1538 10.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9176 -213.1526 -194.8678 18.7913 18.0842 -19.1211

JOB |

Energies

Energy Value Units
SCF Done: -2038.67023443 Eh
Zero-point correction 0.455510 Eh
Thermal correction to Energy 0.484753 Eh
Thermal correction to Enthalpy 0.485697 Eh
Thermal correction to Gibbs Free Energy 0.393542 Eh
Sum of electronic and zero-point Energies -2038.214725 Eh
Sum of electronic and thermal Energies -2038.185482 Eh
Sum of electronic and thermal Enthalpies -2038.184538 Eh
Sum of electronic and thermal Free Energies -2038.276692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8876 -10.4843 3.2027 10.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4454 -209.9270 -191.3986 -25.5664 17.8485 15.3358

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