GENERAL INFO

Title: 000014387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -1220.50286209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 3.4494 -0.1194 3.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5522 -116.7975 -129.1116 7.3123 -0.6366 -3.6983

JOB |

Energies

Energy Value Units
SCF Done: -1220.50274170 Eh
Zero-point correction 0.335846 Eh
Thermal correction to Energy 0.356111 Eh
Thermal correction to Enthalpy 0.357056 Eh
Thermal correction to Gibbs Free Energy 0.283262 Eh
Sum of electronic and zero-point Energies -1220.166896 Eh
Sum of electronic and thermal Energies -1220.146630 Eh
Sum of electronic and thermal Enthalpies -1220.145686 Eh
Sum of electronic and thermal Free Energies -1220.219480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1880 3.4689 0.1347 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0167 -119.2088 -129.0873 -7.4969 -1.0622 3.8150

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