GENERAL INFO

Title: 000147505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 O 5 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: -2127.79172675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5735 -1.0116 -3.6881 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5270 -199.5805 -203.1359 18.4756 0.4262 10.8597

JOB |

Energies

Energy Value Units
SCF Done: -2127.79162546 Eh
Zero-point correction 0.418188 Eh
Thermal correction to Energy 0.448391 Eh
Thermal correction to Enthalpy 0.449335 Eh
Thermal correction to Gibbs Free Energy 0.353356 Eh
Sum of electronic and zero-point Energies -2127.373438 Eh
Sum of electronic and thermal Energies -2127.343235 Eh
Sum of electronic and thermal Enthalpies -2127.342290 Eh
Sum of electronic and thermal Free Energies -2127.438270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5484 0.4942 3.7968 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0914 -203.7549 -199.5668 -16.6596 -4.4933 9.9895

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