GENERAL INFO

Title: 000054864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -1146.82257872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 2.5095 1.7009 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7436 -108.1491 -112.7348 0.9372 2.6417 -2.5393

JOB |

Energies

Energy Value Units
SCF Done: -1146.82264634 Eh
Zero-point correction 0.289679 Eh
Thermal correction to Energy 0.307511 Eh
Thermal correction to Enthalpy 0.308455 Eh
Thermal correction to Gibbs Free Energy 0.243686 Eh
Sum of electronic and zero-point Energies -1146.532967 Eh
Sum of electronic and thermal Energies -1146.515136 Eh
Sum of electronic and thermal Enthalpies -1146.514191 Eh
Sum of electronic and thermal Free Energies -1146.578961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0259 2.2257 1.9236 3.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5255 -107.3974 -113.8307 -0.3739 2.9262 -1.9435

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