GENERAL INFO

Title: 000109043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 O 2 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: -1557.20877732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8913 -0.4385 2.0644 6.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7901 -165.3113 -156.9991 -20.0961 -4.5418 9.2793

JOB |

Energies

Energy Value Units
SCF Done: -1557.20876089 Eh
Zero-point correction 0.372370 Eh
Thermal correction to Energy 0.397867 Eh
Thermal correction to Enthalpy 0.398811 Eh
Thermal correction to Gibbs Free Energy 0.314261 Eh
Sum of electronic and zero-point Energies -1556.836390 Eh
Sum of electronic and thermal Energies -1556.810894 Eh
Sum of electronic and thermal Enthalpies -1556.809949 Eh
Sum of electronic and thermal Free Energies -1556.894500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8848 1.3387 -1.6538 6.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1692 -150.0115 -171.6529 13.7974 11.8704 -1.4617

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