GENERAL INFO

Title: 000212766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O3S
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: -1623.58960163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6267 1.2303 -1.1428 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9476 -169.5416 -170.9210 -12.9362 8.9445 1.0264

JOB |

Energies

Energy Value Units
SCF Done: -1623.58958662 Eh
Zero-point correction 0.444955 Eh
Thermal correction to Energy 0.471469 Eh
Thermal correction to Enthalpy 0.472413 Eh
Thermal correction to Gibbs Free Energy 0.382747 Eh
Sum of electronic and zero-point Energies -1623.144632 Eh
Sum of electronic and thermal Energies -1623.118117 Eh
Sum of electronic and thermal Enthalpies -1623.117173 Eh
Sum of electronic and thermal Free Energies -1623.206839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7757 1.1545 1.1301 1.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3015 -167.3953 -170.3146 9.3508 7.3503 0.2693

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