GENERAL INFO

Title: 000175146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 O 6 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: -1649.00989762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9634 -3.2674 -3.5109 5.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4510 -170.1051 -150.6420 36.6782 2.3971 12.3861

JOB |

Energies

Energy Value Units
SCF Done: -1649.00987358 Eh
Zero-point correction 0.325496 Eh
Thermal correction to Energy 0.352728 Eh
Thermal correction to Enthalpy 0.353673 Eh
Thermal correction to Gibbs Free Energy 0.261531 Eh
Sum of electronic and zero-point Energies -1648.684378 Eh
Sum of electronic and thermal Energies -1648.657145 Eh
Sum of electronic and thermal Enthalpies -1648.656201 Eh
Sum of electronic and thermal Free Energies -1648.748343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8118 3.1481 3.6969 5.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2237 -171.2685 -150.8399 -37.1578 -3.3706 9.7487

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