GENERAL INFO

Title: 000187082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111961
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: -1738.99453408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1676 1.3191 -3.1244 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2787 -131.1537 -172.6705 -32.2236 -21.7382 5.2410

JOB |

Energies

Energy Value Units
SCF Done: -1738.99448681 Eh
Zero-point correction 0.294224 Eh
Thermal correction to Energy 0.322123 Eh
Thermal correction to Enthalpy 0.323067 Eh
Thermal correction to Gibbs Free Energy 0.231740 Eh
Sum of electronic and zero-point Energies -1738.700262 Eh
Sum of electronic and thermal Energies -1738.672364 Eh
Sum of electronic and thermal Enthalpies -1738.671420 Eh
Sum of electronic and thermal Free Energies -1738.762746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2632 -0.4452 -3.3278 3.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8001 -132.3671 -173.1376 -37.5490 12.7854 7.0657

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