GENERAL INFO

Title: 000049808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1828.18822999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3723 2.2188 -1.1493 2.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1322 -181.9424 -191.2873 2.0683 -6.7734 4.4800

JOB |

Energies

Energy Value Units
SCF Done: -1828.18819215 Eh
Zero-point correction 0.456586 Eh
Thermal correction to Energy 0.487763 Eh
Thermal correction to Enthalpy 0.488707 Eh
Thermal correction to Gibbs Free Energy 0.391634 Eh
Sum of electronic and zero-point Energies -1827.731606 Eh
Sum of electronic and thermal Energies -1827.700429 Eh
Sum of electronic and thermal Enthalpies -1827.699485 Eh
Sum of electronic and thermal Free Energies -1827.796558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3802 -2.2255 -1.1330 2.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3788 -182.7391 -192.1282 3.0430 5.5310 -4.8985

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