GENERAL INFO

Title: 000001260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 7 S 2
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: -2109.48530960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1149 -5.0507 3.7259 10.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1593 -173.4492 -187.8001 -11.1661 -7.3997 0.7252

JOB |

Energies

Energy Value Units
SCF Done: -2109.48516651 Eh
Zero-point correction 0.406494 Eh
Thermal correction to Energy 0.438318 Eh
Thermal correction to Enthalpy 0.439262 Eh
Thermal correction to Gibbs Free Energy 0.340165 Eh
Sum of electronic and zero-point Energies -2109.078673 Eh
Sum of electronic and thermal Energies -2109.046849 Eh
Sum of electronic and thermal Enthalpies -2109.045904 Eh
Sum of electronic and thermal Free Energies -2109.145001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1903 5.5162 -2.7809 10.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0333 -174.6092 -187.3588 9.3046 8.5720 4.1246

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