GENERAL INFO

Title: 000237871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O4S2
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: -1895.63431978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4256 -3.4994 0.1231 4.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9225 -148.5917 -170.5369 -8.0763 8.2176 0.3706

JOB |

Energies

Energy Value Units
SCF Done: -1895.63439144 Eh
Zero-point correction 0.301442 Eh
Thermal correction to Energy 0.324679 Eh
Thermal correction to Enthalpy 0.325623 Eh
Thermal correction to Gibbs Free Energy 0.245160 Eh
Sum of electronic and zero-point Energies -1895.332950 Eh
Sum of electronic and thermal Energies -1895.309713 Eh
Sum of electronic and thermal Enthalpies -1895.308768 Eh
Sum of electronic and thermal Free Energies -1895.389231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8112 3.8466 -0.2563 4.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2770 -148.3977 -170.4545 9.1276 -8.6727 0.9175

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