GENERAL INFO

Title: 000099836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 6 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: -1910.86691952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2364 7.1780 0.7336 7.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8681 -174.7390 -199.7566 -6.9874 6.7329 15.0991

JOB |

Energies

Energy Value Units
SCF Done: -1910.86688836 Eh
Zero-point correction 0.364416 Eh
Thermal correction to Energy 0.393589 Eh
Thermal correction to Enthalpy 0.394534 Eh
Thermal correction to Gibbs Free Energy 0.302127 Eh
Sum of electronic and zero-point Energies -1910.502472 Eh
Sum of electronic and thermal Energies -1910.473299 Eh
Sum of electronic and thermal Enthalpies -1910.472355 Eh
Sum of electronic and thermal Free Energies -1910.564761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8297 7.8417 0.6032 7.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7239 -175.8595 -200.2341 1.2526 -2.0993 16.5012

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