GENERAL INFO

Title: 000216891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O4S
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: -1538.11025627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8363 -1.2781 2.6572 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0860 -149.9263 -164.5349 -6.7151 1.5000 4.8242

JOB |

Energies

Energy Value Units
SCF Done: -1538.11028359 Eh
Zero-point correction 0.350650 Eh
Thermal correction to Energy 0.374667 Eh
Thermal correction to Enthalpy 0.375611 Eh
Thermal correction to Gibbs Free Energy 0.292796 Eh
Sum of electronic and zero-point Energies -1537.759633 Eh
Sum of electronic and thermal Energies -1537.735617 Eh
Sum of electronic and thermal Enthalpies -1537.734672 Eh
Sum of electronic and thermal Free Energies -1537.817487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0926 1.7028 -2.1883 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9260 -156.5973 -156.4213 2.6203 5.3911 8.2235

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