GENERAL INFO

Title: 000159129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 O 7 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: -1738.99805626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0816 -0.7098 -4.2070 5.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0860 -137.9943 -170.0685 -9.5588 -16.1219 10.1066

JOB |

Energies

Energy Value Units
SCF Done: -1738.99803462 Eh
Zero-point correction 0.294356 Eh
Thermal correction to Energy 0.322034 Eh
Thermal correction to Enthalpy 0.322978 Eh
Thermal correction to Gibbs Free Energy 0.232370 Eh
Sum of electronic and zero-point Energies -1738.703678 Eh
Sum of electronic and thermal Energies -1738.676001 Eh
Sum of electronic and thermal Enthalpies -1738.675057 Eh
Sum of electronic and thermal Free Energies -1738.765665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1637 2.2387 -3.5613 5.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8654 -134.1570 -173.5511 -12.4497 13.6920 2.8173

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