GENERAL INFO

Title: 000225367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O4S2
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: -2049.99704331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7553 0.7415 1.3985 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1885 -178.2127 -191.4693 -6.8370 35.0799 -14.6489

JOB |

Energies

Energy Value Units
SCF Done: -2049.99703619 Eh
Zero-point correction 0.362908 Eh
Thermal correction to Energy 0.392257 Eh
Thermal correction to Enthalpy 0.393201 Eh
Thermal correction to Gibbs Free Energy 0.302327 Eh
Sum of electronic and zero-point Energies -2049.634128 Eh
Sum of electronic and thermal Energies -2049.604779 Eh
Sum of electronic and thermal Enthalpies -2049.603835 Eh
Sum of electronic and thermal Free Energies -2049.694709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5237 0.6797 1.8071 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5807 -183.8026 -184.6033 -29.6825 -24.6161 -9.5307

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