GENERAL INFO

Title: 000277912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177525
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: -2052.28104782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8923 0.5630 7.9852 8.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5772 -157.7416 -182.3888 7.5915 -7.3390 -6.1524

JOB |

Energies

Energy Value Units
SCF Done: -2052.28100467 Eh
Zero-point correction 0.399074 Eh
Thermal correction to Energy 0.432094 Eh
Thermal correction to Enthalpy 0.433039 Eh
Thermal correction to Gibbs Free Energy 0.330236 Eh
Sum of electronic and zero-point Energies -2051.881931 Eh
Sum of electronic and thermal Energies -2051.848910 Eh
Sum of electronic and thermal Enthalpies -2051.847966 Eh
Sum of electronic and thermal Free Energies -2051.950768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6410 -3.2676 6.8721 8.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8856 -155.1106 -183.3056 3.1643 -15.9179 4.5824

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