GENERAL INFO

Title: 000190760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1180.09344191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1000 -3.1044 3.6695 5.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1465 -103.3247 -120.4173 2.3071 -8.7724 -1.0442

JOB |

Energies

Energy Value Units
SCF Done: -1180.09343586 Eh
Zero-point correction 0.286465 Eh
Thermal correction to Energy 0.305419 Eh
Thermal correction to Enthalpy 0.306363 Eh
Thermal correction to Gibbs Free Energy 0.236031 Eh
Sum of electronic and zero-point Energies -1179.806971 Eh
Sum of electronic and thermal Energies -1179.788017 Eh
Sum of electronic and thermal Enthalpies -1179.787073 Eh
Sum of electronic and thermal Free Energies -1179.857405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 4.5417 3.4762 5.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8010 -104.3613 -121.4904 -2.6899 6.6721 4.8594

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