GENERAL INFO

Title: 000097535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 10 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: -2043.00489193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2602 1.3214 5.3459 7.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9630 -199.1328 -202.2923 -5.9528 28.9715 -11.0184

JOB |

Energies

Energy Value Units
SCF Done: -2043.00478368 Eh
Zero-point correction 0.365825 Eh
Thermal correction to Energy 0.398308 Eh
Thermal correction to Enthalpy 0.399253 Eh
Thermal correction to Gibbs Free Energy 0.297398 Eh
Sum of electronic and zero-point Energies -2042.638959 Eh
Sum of electronic and thermal Energies -2042.606475 Eh
Sum of electronic and thermal Enthalpies -2042.605531 Eh
Sum of electronic and thermal Free Energies -2042.707385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5576 2.7882 -4.3968 7.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7297 -206.0283 -198.1964 -2.5942 28.7164 10.5809

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