GENERAL INFO

Title: 000198841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1522.54867049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8972 -3.6486 2.5548 5.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1573 -188.8066 -165.1504 -34.7657 5.9386 2.3340

JOB |

Energies

Energy Value Units
SCF Done: -1522.54881709 Eh
Zero-point correction 0.422313 Eh
Thermal correction to Energy 0.447805 Eh
Thermal correction to Enthalpy 0.448749 Eh
Thermal correction to Gibbs Free Energy 0.364174 Eh
Sum of electronic and zero-point Energies -1522.126504 Eh
Sum of electronic and thermal Energies -1522.101013 Eh
Sum of electronic and thermal Enthalpies -1522.100068 Eh
Sum of electronic and thermal Free Energies -1522.184643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8467 -2.2988 2.8539 5.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9463 -156.8577 -165.9294 29.2492 -5.4511 9.3161

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