GENERAL INFO

Title: 000122613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 6 S 3
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: -2507.45854108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4903 -4.2529 -0.0174 10.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0357 -178.3512 -193.8069 -18.7930 -6.9828 -2.6239

JOB |

Energies

Energy Value Units
SCF Done: -2507.45842350 Eh
Zero-point correction 0.395843 Eh
Thermal correction to Energy 0.428885 Eh
Thermal correction to Enthalpy 0.429829 Eh
Thermal correction to Gibbs Free Energy 0.326630 Eh
Sum of electronic and zero-point Energies -2507.062581 Eh
Sum of electronic and thermal Energies -2507.029538 Eh
Sum of electronic and thermal Enthalpies -2507.028594 Eh
Sum of electronic and thermal Free Energies -2507.131794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5907 -3.9319 -0.8412 10.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8798 -178.8154 -192.6503 19.8476 -5.8398 1.9100

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