GENERAL INFO

Title: 000271678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O6S
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: -1649.08956914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6474 0.6446 1.8622 5.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0648 -172.5235 -161.6840 21.0990 -15.7623 1.2748

JOB |

Energies

Energy Value Units
SCF Done: -1649.08955481 Eh
Zero-point correction 0.325428 Eh
Thermal correction to Energy 0.351820 Eh
Thermal correction to Enthalpy 0.352764 Eh
Thermal correction to Gibbs Free Energy 0.267344 Eh
Sum of electronic and zero-point Energies -1648.764127 Eh
Sum of electronic and thermal Energies -1648.737735 Eh
Sum of electronic and thermal Enthalpies -1648.736791 Eh
Sum of electronic and thermal Free Energies -1648.822210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6384 -0.7654 1.8376 5.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4085 -170.9603 -161.6049 23.5545 15.7854 0.1203

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