GENERAL INFO

Title: 000071869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1682.17533260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4937 6.3590 1.4590 9.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2149 -156.0310 -167.2519 -17.3535 -3.0355 -4.2577

JOB |

Energies

Energy Value Units
SCF Done: -1682.17533558 Eh
Zero-point correction 0.479728 Eh
Thermal correction to Energy 0.508204 Eh
Thermal correction to Enthalpy 0.509149 Eh
Thermal correction to Gibbs Free Energy 0.417068 Eh
Sum of electronic and zero-point Energies -1681.695608 Eh
Sum of electronic and thermal Energies -1681.667131 Eh
Sum of electronic and thermal Enthalpies -1681.666187 Eh
Sum of electronic and thermal Free Energies -1681.758267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4447 -6.7850 -2.4952 8.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6847 -151.5166 -166.8608 20.9180 7.8102 -1.4021

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