GENERAL INFO

Title: 000267801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N6O6S
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: -1797.62174031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8137 -6.0945 0.3714 6.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5157 -173.1709 -175.0951 -9.0749 -3.9372 -0.5542

JOB |

Energies

Energy Value Units
SCF Done: -1797.62178085 Eh
Zero-point correction 0.365320 Eh
Thermal correction to Energy 0.395110 Eh
Thermal correction to Enthalpy 0.396055 Eh
Thermal correction to Gibbs Free Energy 0.298730 Eh
Sum of electronic and zero-point Energies -1797.256461 Eh
Sum of electronic and thermal Energies -1797.226670 Eh
Sum of electronic and thermal Enthalpies -1797.225726 Eh
Sum of electronic and thermal Free Energies -1797.323051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5411 6.1657 -0.4208 6.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3497 -174.1726 -175.1369 7.6385 4.2022 -0.4249

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