GENERAL INFO

Title: 000055708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37033
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: -1641.25968918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2150 3.7069 -2.6826 10.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8018 -196.3989 -156.7717 11.7488 -1.9471 5.1496

JOB |

Energies

Energy Value Units
SCF Done: -1641.25965563 Eh
Zero-point correction 0.398424 Eh
Thermal correction to Energy 0.427175 Eh
Thermal correction to Enthalpy 0.428119 Eh
Thermal correction to Gibbs Free Energy 0.337000 Eh
Sum of electronic and zero-point Energies -1640.861232 Eh
Sum of electronic and thermal Energies -1640.832481 Eh
Sum of electronic and thermal Enthalpies -1640.831536 Eh
Sum of electronic and thermal Free Energies -1640.922655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9655 -3.7387 -3.3901 10.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1366 -196.1827 -156.6704 10.4001 0.4857 -4.9099

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