GENERAL INFO

Title: 000197432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -2184.83840073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 -2.1565 -2.6754 3.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4155 -187.0277 -195.8483 8.5151 -6.5799 18.2208

JOB |

Energies

Energy Value Units
SCF Done: -2184.83834157 Eh
Zero-point correction 0.402336 Eh
Thermal correction to Energy 0.434520 Eh
Thermal correction to Enthalpy 0.435465 Eh
Thermal correction to Gibbs Free Energy 0.330964 Eh
Sum of electronic and zero-point Energies -2184.436005 Eh
Sum of electronic and thermal Energies -2184.403821 Eh
Sum of electronic and thermal Enthalpies -2184.402877 Eh
Sum of electronic and thermal Free Energies -2184.507378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9588 -0.4664 -2.8144 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8866 -199.6772 -185.5285 -11.8318 -13.8544 -9.6608

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