GENERAL INFO

Title: 000194533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 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: -1818.63008910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4169 -4.9639 -3.7113 7.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6140 -193.8095 -182.8790 -2.5510 19.3244 12.7307

JOB |

Energies

Energy Value Units
SCF Done: -1818.63005530 Eh
Zero-point correction 0.362217 Eh
Thermal correction to Energy 0.391077 Eh
Thermal correction to Enthalpy 0.392021 Eh
Thermal correction to Gibbs Free Energy 0.301436 Eh
Sum of electronic and zero-point Energies -1818.267838 Eh
Sum of electronic and thermal Energies -1818.238978 Eh
Sum of electronic and thermal Enthalpies -1818.238034 Eh
Sum of electronic and thermal Free Energies -1818.328620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2950 -5.7709 -3.3939 7.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5013 -193.6456 -186.5487 2.4741 22.2076 9.4217

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