GENERAL INFO

Title: 000271670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O6S
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: -1688.34075485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4825 -0.1323 -2.4861 5.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1121 -179.4073 -167.5504 -21.8936 11.6556 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -1688.34072774 Eh
Zero-point correction 0.353713 Eh
Thermal correction to Energy 0.382322 Eh
Thermal correction to Enthalpy 0.383266 Eh
Thermal correction to Gibbs Free Energy 0.292329 Eh
Sum of electronic and zero-point Energies -1687.987014 Eh
Sum of electronic and thermal Energies -1687.958406 Eh
Sum of electronic and thermal Enthalpies -1687.957462 Eh
Sum of electronic and thermal Free Energies -1688.048399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4673 0.2527 2.5040 5.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1149 -177.8162 -168.0246 23.8557 -11.3312 -0.7273

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