GENERAL INFO

Title: 000057100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 O 3 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: -1633.59355647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 2.7915 2.4674 3.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4022 -177.8495 -171.5118 -5.0237 -9.5609 6.5021

JOB |

Energies

Energy Value Units
SCF Done: -1633.59329717 Eh
Zero-point correction 0.402575 Eh
Thermal correction to Energy 0.427366 Eh
Thermal correction to Enthalpy 0.428310 Eh
Thermal correction to Gibbs Free Energy 0.343077 Eh
Sum of electronic and zero-point Energies -1633.190722 Eh
Sum of electronic and thermal Energies -1633.165931 Eh
Sum of electronic and thermal Enthalpies -1633.164987 Eh
Sum of electronic and thermal Free Energies -1633.250220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4056 3.0271 -1.9848 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3657 -174.1986 -172.9129 4.8583 -7.5183 -8.1523

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