GENERAL INFO

Title: 000198839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1672.68214501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0454 -3.7210 -2.1045 7.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6519 -170.9538 -180.3254 -34.5781 -7.8088 -13.3450

JOB |

Energies

Energy Value Units
SCF Done: -1672.68215598 Eh
Zero-point correction 0.428212 Eh
Thermal correction to Energy 0.455942 Eh
Thermal correction to Enthalpy 0.456886 Eh
Thermal correction to Gibbs Free Energy 0.368552 Eh
Sum of electronic and zero-point Energies -1672.253944 Eh
Sum of electronic and thermal Energies -1672.226214 Eh
Sum of electronic and thermal Enthalpies -1672.225270 Eh
Sum of electronic and thermal Free Energies -1672.313604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0610 0.9372 -2.0213 7.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3027 -153.2592 -179.7779 -3.2579 10.7597 8.4086

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