GENERAL INFO

Title: 000271032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N7O3S2
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: -2137.12612043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6380 0.7915 9.1088 10.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6256 -192.2943 -196.6770 -5.9876 -38.9618 0.1488

JOB |

Energies

Energy Value Units
SCF Done: -2137.12604541 Eh
Zero-point correction 0.337146 Eh
Thermal correction to Energy 0.366664 Eh
Thermal correction to Enthalpy 0.367608 Eh
Thermal correction to Gibbs Free Energy 0.269045 Eh
Sum of electronic and zero-point Energies -2136.788900 Eh
Sum of electronic and thermal Energies -2136.759382 Eh
Sum of electronic and thermal Enthalpies -2136.758438 Eh
Sum of electronic and thermal Free Energies -2136.857000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4634 9.0287 1.9159 10.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4949 -197.6830 -191.6951 33.1689 9.3771 0.7246

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