GENERAL INFO

Title: 000076059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 3 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: -1219.68605104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6424 1.0602 5.2011 7.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5986 -106.4035 -131.6530 1.9074 -1.6211 -5.4562

JOB |

Energies

Energy Value Units
SCF Done: -1219.68601382 Eh
Zero-point correction 0.260779 Eh
Thermal correction to Energy 0.279781 Eh
Thermal correction to Enthalpy 0.280725 Eh
Thermal correction to Gibbs Free Energy 0.210799 Eh
Sum of electronic and zero-point Energies -1219.425235 Eh
Sum of electronic and thermal Energies -1219.406233 Eh
Sum of electronic and thermal Enthalpies -1219.405289 Eh
Sum of electronic and thermal Free Energies -1219.475215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8856 0.1428 -5.0827 7.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1997 -105.2851 -133.1831 -2.6729 1.7482 1.1761

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