GENERAL INFO

Title: 000051244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 O 1 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: -1483.35635553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1613 -0.4364 -0.2645 5.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6347 -141.1331 -167.7377 -4.0815 -1.2827 -1.3402

JOB |

Energies

Energy Value Units
SCF Done: -1483.35631985 Eh
Zero-point correction 0.391069 Eh
Thermal correction to Energy 0.415955 Eh
Thermal correction to Enthalpy 0.416899 Eh
Thermal correction to Gibbs Free Energy 0.335634 Eh
Sum of electronic and zero-point Energies -1482.965251 Eh
Sum of electronic and thermal Energies -1482.940365 Eh
Sum of electronic and thermal Enthalpies -1482.939421 Eh
Sum of electronic and thermal Free Energies -1483.020686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1485 0.6253 0.0152 5.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9982 -142.6103 -167.8838 3.6474 0.2461 -0.1404

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