GENERAL INFO

Title: 000124231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90951
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: -1483.30431039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8864 -11.8887 0.4700 12.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7215 -203.7471 -162.0772 27.3640 8.1824 16.7970

JOB |

Energies

Energy Value Units
SCF Done: -1483.30430453 Eh
Zero-point correction 0.394329 Eh
Thermal correction to Energy 0.420437 Eh
Thermal correction to Enthalpy 0.421381 Eh
Thermal correction to Gibbs Free Energy 0.335907 Eh
Sum of electronic and zero-point Energies -1482.909976 Eh
Sum of electronic and thermal Energies -1482.883868 Eh
Sum of electronic and thermal Enthalpies -1482.882923 Eh
Sum of electronic and thermal Free Energies -1482.968397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1191 -11.8034 -0.6162 12.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3861 -204.6899 -162.6153 -29.0603 7.4714 -16.6239

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