GENERAL INFO

Title: 000093248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 O 4 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: -2052.75042211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 -1.1359 0.6962 2.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7600 -192.3209 -189.1282 1.2195 -0.8241 4.0220

JOB |

Energies

Energy Value Units
SCF Done: -2052.75034139 Eh
Zero-point correction 0.412693 Eh
Thermal correction to Energy 0.442219 Eh
Thermal correction to Enthalpy 0.443164 Eh
Thermal correction to Gibbs Free Energy 0.348684 Eh
Sum of electronic and zero-point Energies -2052.337648 Eh
Sum of electronic and thermal Energies -2052.308122 Eh
Sum of electronic and thermal Enthalpies -2052.307178 Eh
Sum of electronic and thermal Free Energies -2052.401657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 1.1521 0.4294 2.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6364 -193.9649 -187.7249 0.9306 0.3765 -3.1678

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