GENERAL INFO

Title: 000050114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 4 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: -1580.78521244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1316 -11.8738 3.4105 12.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5732 -156.4073 -160.9790 26.8481 -6.5843 10.4313

JOB |

Energies

Energy Value Units
SCF Done: -1580.78510682 Eh
Zero-point correction 0.439844 Eh
Thermal correction to Energy 0.468533 Eh
Thermal correction to Enthalpy 0.469478 Eh
Thermal correction to Gibbs Free Energy 0.377257 Eh
Sum of electronic and zero-point Energies -1580.345263 Eh
Sum of electronic and thermal Energies -1580.316574 Eh
Sum of electronic and thermal Enthalpies -1580.315629 Eh
Sum of electronic and thermal Free Energies -1580.407850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6533 10.4498 6.4801 12.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2944 -151.0992 -163.7652 22.6705 12.6456 -5.5004

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