GENERAL INFO

Title: 000154664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1219.32167354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9385 3.5309 -1.4890 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6501 -126.0729 -126.8948 11.4479 -2.5691 1.2181

JOB |

Energies

Energy Value Units
SCF Done: -1219.32170553 Eh
Zero-point correction 0.314336 Eh
Thermal correction to Energy 0.334208 Eh
Thermal correction to Enthalpy 0.335152 Eh
Thermal correction to Gibbs Free Energy 0.262310 Eh
Sum of electronic and zero-point Energies -1219.007369 Eh
Sum of electronic and thermal Energies -1218.987498 Eh
Sum of electronic and thermal Enthalpies -1218.986554 Eh
Sum of electronic and thermal Free Energies -1219.059395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0193 3.5087 1.4888 3.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3199 -127.7460 -126.7882 -10.0363 -2.7935 -1.3329

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