GENERAL INFO

Title: 000127592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 7 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: -1732.50406541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5949 -3.4747 -2.4644 10.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9955 -192.6749 -177.9640 2.5107 -6.9549 -20.6809

JOB |

Energies

Energy Value Units
SCF Done: -1732.50418061 Eh
Zero-point correction 0.403908 Eh
Thermal correction to Energy 0.433166 Eh
Thermal correction to Enthalpy 0.434110 Eh
Thermal correction to Gibbs Free Energy 0.343706 Eh
Sum of electronic and zero-point Energies -1732.100273 Eh
Sum of electronic and thermal Energies -1732.071014 Eh
Sum of electronic and thermal Enthalpies -1732.070070 Eh
Sum of electronic and thermal Free Energies -1732.160475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9937 2.3064 2.2410 10.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7433 -201.6321 -169.8559 6.1577 8.2517 -13.5088

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