GENERAL INFO

Title: 000209835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 8 O 4 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: -1755.65657272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 13.4643 -0.0046 13.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4514 -186.3818 -160.3440 0.0692 3.5942 0.0444

JOB |

Energies

Energy Value Units
SCF Done: -1755.65658391 Eh
Zero-point correction 0.348978 Eh
Thermal correction to Energy 0.377297 Eh
Thermal correction to Enthalpy 0.378242 Eh
Thermal correction to Gibbs Free Energy 0.286606 Eh
Sum of electronic and zero-point Energies -1755.307606 Eh
Sum of electronic and thermal Energies -1755.279287 Eh
Sum of electronic and thermal Enthalpies -1755.278342 Eh
Sum of electronic and thermal Free Energies -1755.369978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -13.4644 0.0009 13.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.6414 -187.3402 -160.1532 -0.0096 -6.3625 -0.0287

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