GENERAL INFO

Title: 000276418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N5O6S
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: -1817.21643412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0992 -1.3586 -1.6697 5.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.5009 -138.9309 -179.8130 16.8528 5.2664 -2.5151

JOB |

Energies

Energy Value Units
SCF Done: -1817.21642236 Eh
Zero-point correction 0.337998 Eh
Thermal correction to Energy 0.364695 Eh
Thermal correction to Enthalpy 0.365639 Eh
Thermal correction to Gibbs Free Energy 0.276352 Eh
Sum of electronic and zero-point Energies -1816.878424 Eh
Sum of electronic and thermal Energies -1816.851728 Eh
Sum of electronic and thermal Enthalpies -1816.850783 Eh
Sum of electronic and thermal Free Energies -1816.940070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0522 1.5270 1.6669 5.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1360 -139.1865 -179.0086 -16.5559 -1.7689 -5.3422

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