GENERAL INFO

Title: 000191168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 3 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2107.62904278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3901 -6.4024 -1.5004 6.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9694 -132.3220 -165.6090 -15.1802 -16.1231 -1.2456

JOB |

Energies

Energy Value Units
SCF Done: -2107.62914785 Eh
Zero-point correction 0.365878 Eh
Thermal correction to Energy 0.394365 Eh
Thermal correction to Enthalpy 0.395309 Eh
Thermal correction to Gibbs Free Energy 0.304006 Eh
Sum of electronic and zero-point Energies -2107.263269 Eh
Sum of electronic and thermal Energies -2107.234783 Eh
Sum of electronic and thermal Enthalpies -2107.233839 Eh
Sum of electronic and thermal Free Energies -2107.325142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5964 6.8576 1.1783 7.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9455 -133.9826 -169.3885 12.6057 13.3228 -2.0628

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