GENERAL INFO

Title: 000044008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 4 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: -1469.21993901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 3.3227 -0.4516 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8393 -140.9147 -148.0496 20.3747 -7.0985 -3.7414

JOB |

Energies

Energy Value Units
SCF Done: -1469.21992589 Eh
Zero-point correction 0.391724 Eh
Thermal correction to Energy 0.415892 Eh
Thermal correction to Enthalpy 0.416836 Eh
Thermal correction to Gibbs Free Energy 0.334731 Eh
Sum of electronic and zero-point Energies -1468.828202 Eh
Sum of electronic and thermal Energies -1468.804034 Eh
Sum of electronic and thermal Enthalpies -1468.803090 Eh
Sum of electronic and thermal Free Energies -1468.885195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8249 3.3590 -0.3380 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7386 -141.3693 -148.1630 20.9903 -6.3758 -3.7431

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