GENERAL INFO

Title: 000104008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -1199.75337078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8491 3.6155 -0.2913 5.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6779 -114.6366 -128.3215 9.6615 -2.3190 -3.3879

JOB |

Energies

Energy Value Units
SCF Done: -1199.75339204 Eh
Zero-point correction 0.271294 Eh
Thermal correction to Energy 0.290167 Eh
Thermal correction to Enthalpy 0.291111 Eh
Thermal correction to Gibbs Free Energy 0.223240 Eh
Sum of electronic and zero-point Energies -1199.482098 Eh
Sum of electronic and thermal Energies -1199.463225 Eh
Sum of electronic and thermal Enthalpies -1199.462281 Eh
Sum of electronic and thermal Free Energies -1199.530152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8693 3.6016 0.1774 5.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7657 -114.1446 -128.8666 -9.7239 2.0287 0.2701

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