GENERAL INFO

Title: 000198846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119200
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: -1672.68354507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9711 5.4311 6.1398 9.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2249 -216.3935 -170.8831 -4.8822 9.1355 -20.5434

JOB |

Energies

Energy Value Units
SCF Done: -1672.68355439 Eh
Zero-point correction 0.427795 Eh
Thermal correction to Energy 0.454913 Eh
Thermal correction to Enthalpy 0.455857 Eh
Thermal correction to Gibbs Free Energy 0.368479 Eh
Sum of electronic and zero-point Energies -1672.255759 Eh
Sum of electronic and thermal Energies -1672.228641 Eh
Sum of electronic and thermal Enthalpies -1672.227697 Eh
Sum of electronic and thermal Free Energies -1672.315075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3690 2.7141 6.6302 9.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6552 -198.6111 -176.3951 13.1995 -25.0040 4.0420

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