GENERAL INFO

Title: 000209837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 8 O 3 S 1
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: -1680.58582841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2540 9.3226 -6.3056 11.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3837 -155.1238 -159.5215 -3.5114 0.2476 17.8362

JOB |

Energies

Energy Value Units
SCF Done: -1680.58582557 Eh
Zero-point correction 0.344950 Eh
Thermal correction to Energy 0.372325 Eh
Thermal correction to Enthalpy 0.373269 Eh
Thermal correction to Gibbs Free Energy 0.283057 Eh
Sum of electronic and zero-point Energies -1680.240875 Eh
Sum of electronic and thermal Energies -1680.213501 Eh
Sum of electronic and thermal Enthalpies -1680.212557 Eh
Sum of electronic and thermal Free Energies -1680.302768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 -9.6777 5.7516 11.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2742 -157.0401 -156.8066 -0.1510 -0.3210 17.3559

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