GENERAL INFO

Title: 000255532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O6S
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: -1780.41932917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0423 0.1959 1.2865 2.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8536 -146.4858 -191.2922 19.1546 8.8363 -0.2039

JOB |

Energies

Energy Value Units
SCF Done: -1780.41923045 Eh
Zero-point correction 0.356204 Eh
Thermal correction to Energy 0.383612 Eh
Thermal correction to Enthalpy 0.384556 Eh
Thermal correction to Gibbs Free Energy 0.296400 Eh
Sum of electronic and zero-point Energies -1780.063027 Eh
Sum of electronic and thermal Energies -1780.035618 Eh
Sum of electronic and thermal Enthalpies -1780.034674 Eh
Sum of electronic and thermal Free Energies -1780.122831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0613 -0.5363 1.1523 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8816 -139.7166 -189.4451 6.3554 9.0516 8.3684

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