GENERAL INFO

Title: 000234624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O7S
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: -1763.41218179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7291 -4.3653 -5.0666 10.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6263 -175.4168 -176.4233 12.3705 26.0507 -10.3503

JOB |

Energies

Energy Value Units
SCF Done: -1763.41222476 Eh
Zero-point correction 0.359814 Eh
Thermal correction to Energy 0.387508 Eh
Thermal correction to Enthalpy 0.388452 Eh
Thermal correction to Gibbs Free Energy 0.299154 Eh
Sum of electronic and zero-point Energies -1763.052410 Eh
Sum of electronic and thermal Energies -1763.024717 Eh
Sum of electronic and thermal Enthalpies -1763.023772 Eh
Sum of electronic and thermal Free Energies -1763.113071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6157 -5.4949 -4.0616 10.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2655 -176.7582 -174.6593 -25.7196 -8.8749 -10.6717

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