GENERAL INFO

Title: 000117758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 O 4 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: -1668.02936608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9856 5.9657 0.3719 13.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1346 -171.9839 -192.5008 -4.6986 41.5749 14.0344

JOB |

Energies

Energy Value Units
SCF Done: -1668.02934230 Eh
Zero-point correction 0.348436 Eh
Thermal correction to Energy 0.376529 Eh
Thermal correction to Enthalpy 0.377473 Eh
Thermal correction to Gibbs Free Energy 0.285374 Eh
Sum of electronic and zero-point Energies -1667.680907 Eh
Sum of electronic and thermal Energies -1667.652813 Eh
Sum of electronic and thermal Enthalpies -1667.651869 Eh
Sum of electronic and thermal Free Energies -1667.743968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3854 -2.1775 4.6075 13.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9175 -181.9938 -173.9586 -38.7493 -5.5362 -11.2344

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