GENERAL INFO

Title: 000271682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O5S
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: -1688.09317602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5432 -3.9456 4.5406 6.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6026 -173.2408 -171.1126 -0.8035 17.9082 -2.0982

JOB |

Energies

Energy Value Units
SCF Done: -1688.09318861 Eh
Zero-point correction 0.340536 Eh
Thermal correction to Energy 0.367571 Eh
Thermal correction to Enthalpy 0.368515 Eh
Thermal correction to Gibbs Free Energy 0.282216 Eh
Sum of electronic and zero-point Energies -1687.752653 Eh
Sum of electronic and thermal Energies -1687.725618 Eh
Sum of electronic and thermal Enthalpies -1687.724674 Eh
Sum of electronic and thermal Free Energies -1687.810973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9091 5.0566 2.8075 6.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0722 -171.2692 -174.0760 -4.3749 -12.6515 2.1384

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