GENERAL INFO

Title: 000271036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N7O3S
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: -1777.23722359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2512 -1.0596 -7.5243 7.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1578 -174.9708 -186.7008 -1.9973 -23.0455 5.8597

JOB |

Energies

Energy Value Units
SCF Done: -1777.23717077 Eh
Zero-point correction 0.345203 Eh
Thermal correction to Energy 0.373136 Eh
Thermal correction to Enthalpy 0.374080 Eh
Thermal correction to Gibbs Free Energy 0.281333 Eh
Sum of electronic and zero-point Energies -1776.891968 Eh
Sum of electronic and thermal Energies -1776.864035 Eh
Sum of electronic and thermal Enthalpies -1776.863091 Eh
Sum of electronic and thermal Free Energies -1776.955838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6106 7.0543 3.2316 7.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7037 -180.2843 -182.3603 20.9212 9.0132 -6.4721

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