GENERAL INFO

Title: 000170311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1294.54203376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7081 4.7915 -3.6649 6.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9347 -132.7095 -127.7181 7.4582 -18.2068 -6.3173

JOB |

Energies

Energy Value Units
SCF Done: -1294.54205088 Eh
Zero-point correction 0.321840 Eh
Thermal correction to Energy 0.341366 Eh
Thermal correction to Enthalpy 0.342310 Eh
Thermal correction to Gibbs Free Energy 0.270556 Eh
Sum of electronic and zero-point Energies -1294.220211 Eh
Sum of electronic and thermal Energies -1294.200685 Eh
Sum of electronic and thermal Enthalpies -1294.199741 Eh
Sum of electronic and thermal Free Energies -1294.271494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7689 4.5263 -3.9768 6.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2844 -133.8228 -127.6374 6.7845 -19.0614 -5.4540

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