GENERAL INFO

Title: 000122044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 O 6 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: -1904.11316207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2889 -6.0718 -0.4312 6.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3005 -208.2385 -196.3602 6.6847 30.6533 -17.2810

JOB |

Energies

Energy Value Units
SCF Done: -1904.11306445 Eh
Zero-point correction 0.465475 Eh
Thermal correction to Energy 0.499036 Eh
Thermal correction to Enthalpy 0.499980 Eh
Thermal correction to Gibbs Free Energy 0.396263 Eh
Sum of electronic and zero-point Energies -1903.647589 Eh
Sum of electronic and thermal Energies -1903.614029 Eh
Sum of electronic and thermal Enthalpies -1903.613084 Eh
Sum of electronic and thermal Free Energies -1903.716801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9475 -4.7456 -3.5215 6.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8624 -223.2759 -191.9414 -24.9785 8.9291 -0.4009

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