GENERAL INFO

Title: 000241894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O6S
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: -1834.59291268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9410 0.6035 0.0814 2.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4293 -188.9072 -192.6067 1.2552 31.4948 -1.0606

JOB |

Energies

Energy Value Units
SCF Done: -1834.59286460 Eh
Zero-point correction 0.352580 Eh
Thermal correction to Energy 0.379615 Eh
Thermal correction to Enthalpy 0.380559 Eh
Thermal correction to Gibbs Free Energy 0.293349 Eh
Sum of electronic and zero-point Energies -1834.240285 Eh
Sum of electronic and thermal Energies -1834.213250 Eh
Sum of electronic and thermal Enthalpies -1834.212306 Eh
Sum of electronic and thermal Free Energies -1834.299516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9424 0.5167 0.3145 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3176 -188.9240 -180.4450 -6.7898 37.4538 -1.0332

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