GENERAL INFO

Title: 000051526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 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: -1408.21057589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5534 -1.4617 -3.3634 5.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2762 -156.1884 -136.3525 -1.5562 2.2691 -3.2555

JOB |

Energies

Energy Value Units
SCF Done: -1408.21060135 Eh
Zero-point correction 0.388238 Eh
Thermal correction to Energy 0.412903 Eh
Thermal correction to Enthalpy 0.413847 Eh
Thermal correction to Gibbs Free Energy 0.331161 Eh
Sum of electronic and zero-point Energies -1407.822364 Eh
Sum of electronic and thermal Energies -1407.797699 Eh
Sum of electronic and thermal Enthalpies -1407.796755 Eh
Sum of electronic and thermal Free Energies -1407.879441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9634 -3.0449 1.0484 5.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3046 -134.5760 -156.7949 3.4247 -1.6060 0.1378

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