GENERAL INFO

Title: 000199212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -1538.91133969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8911 5.2092 6.4805 10.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7326 -181.3204 -157.9144 0.0093 -22.0073 -0.7427

JOB |

Energies

Energy Value Units
SCF Done: -1538.91140727 Eh
Zero-point correction 0.356438 Eh
Thermal correction to Energy 0.380098 Eh
Thermal correction to Enthalpy 0.381042 Eh
Thermal correction to Gibbs Free Energy 0.301577 Eh
Sum of electronic and zero-point Energies -1538.554969 Eh
Sum of electronic and thermal Energies -1538.531310 Eh
Sum of electronic and thermal Enthalpies -1538.530366 Eh
Sum of electronic and thermal Free Energies -1538.609830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8251 1.6523 7.2572 10.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1552 -182.1940 -159.2988 -0.9569 -19.7750 0.3664

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