GENERAL INFO

Title: 000260541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O4S2
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: -2010.71014819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2711 -3.2106 -1.0870 8.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5790 -188.3851 -183.0319 -19.6625 0.9739 -6.1865

JOB |

Energies

Energy Value Units
SCF Done: -2010.71016401 Eh
Zero-point correction 0.332389 Eh
Thermal correction to Energy 0.360857 Eh
Thermal correction to Enthalpy 0.361801 Eh
Thermal correction to Gibbs Free Energy 0.267902 Eh
Sum of electronic and zero-point Energies -2010.377775 Eh
Sum of electronic and thermal Energies -2010.349307 Eh
Sum of electronic and thermal Enthalpies -2010.348363 Eh
Sum of electronic and thermal Free Energies -2010.442262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9164 1.2550 -0.3665 8.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9960 -181.4659 -176.6296 -18.1982 -8.9423 6.4013

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