GENERAL INFO

Title: 000286143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4O4S2
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: -2052.30930470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2396 7.1344 1.5416 7.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4697 -198.0456 -184.7676 7.0271 1.6079 -3.6113

JOB |

Energies

Energy Value Units
SCF Done: -2052.30916361 Eh
Zero-point correction 0.408663 Eh
Thermal correction to Energy 0.435187 Eh
Thermal correction to Enthalpy 0.436132 Eh
Thermal correction to Gibbs Free Energy 0.351127 Eh
Sum of electronic and zero-point Energies -2051.900500 Eh
Sum of electronic and thermal Energies -2051.873976 Eh
Sum of electronic and thermal Enthalpies -2051.873032 Eh
Sum of electronic and thermal Free Energies -2051.958037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2578 7.2972 -0.0561 7.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4312 -201.5966 -183.8670 7.0586 0.1193 0.0508

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