GENERAL INFO

Title: 000209965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 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: -1293.14489246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 -0.8815 3.9130 4.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5969 -122.2435 -134.6228 17.5795 3.8425 4.3998

JOB |

Energies

Energy Value Units
SCF Done: -1293.14483662 Eh
Zero-point correction 0.293051 Eh
Thermal correction to Energy 0.314574 Eh
Thermal correction to Enthalpy 0.315519 Eh
Thermal correction to Gibbs Free Energy 0.239981 Eh
Sum of electronic and zero-point Energies -1292.851786 Eh
Sum of electronic and thermal Energies -1292.830262 Eh
Sum of electronic and thermal Enthalpies -1292.829318 Eh
Sum of electronic and thermal Free Energies -1292.904856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0669 -2.3477 3.2537 4.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2325 -130.6470 -131.9418 11.6872 8.4256 5.0056

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