GENERAL INFO

Title: 000058149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1256.25101738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2068 -1.2358 -1.4740 3.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2579 -134.2001 -133.8771 16.8862 2.7051 -4.5620

JOB |

Energies

Energy Value Units
SCF Done: -1256.25112307 Eh
Zero-point correction 0.303217 Eh
Thermal correction to Energy 0.320899 Eh
Thermal correction to Enthalpy 0.321844 Eh
Thermal correction to Gibbs Free Energy 0.256441 Eh
Sum of electronic and zero-point Energies -1255.947906 Eh
Sum of electronic and thermal Energies -1255.930224 Eh
Sum of electronic and thermal Enthalpies -1255.929280 Eh
Sum of electronic and thermal Free Energies -1255.994682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1728 -1.8130 -0.7924 3.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4607 -138.0797 -130.2858 15.6480 -5.0639 -2.3077

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