GENERAL INFO

Title: 000017650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1641.22290258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7475 3.4439 -2.3453 7.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9311 -174.8494 -170.8729 8.5528 -22.1263 15.3469

JOB |

Energies

Energy Value Units
SCF Done: -1641.22286351 Eh
Zero-point correction 0.397676 Eh
Thermal correction to Energy 0.426693 Eh
Thermal correction to Enthalpy 0.427637 Eh
Thermal correction to Gibbs Free Energy 0.335475 Eh
Sum of electronic and zero-point Energies -1640.825187 Eh
Sum of electronic and thermal Energies -1640.796171 Eh
Sum of electronic and thermal Enthalpies -1640.795227 Eh
Sum of electronic and thermal Free Energies -1640.887389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5280 -3.6026 -2.7035 7.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5595 -175.5520 -173.4750 7.1651 21.6151 -16.4847

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