GENERAL INFO

Title: 000187989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -1124.87906997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2763 0.0618 0.9643 3.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2868 -124.7236 -113.5845 0.8711 -0.9579 -9.9132

JOB |

Energies

Energy Value Units
SCF Done: -1124.87903526 Eh
Zero-point correction 0.274082 Eh
Thermal correction to Energy 0.289460 Eh
Thermal correction to Enthalpy 0.290404 Eh
Thermal correction to Gibbs Free Energy 0.230626 Eh
Sum of electronic and zero-point Energies -1124.604953 Eh
Sum of electronic and thermal Energies -1124.589575 Eh
Sum of electronic and thermal Enthalpies -1124.588631 Eh
Sum of electronic and thermal Free Energies -1124.648409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2802 -0.1296 0.9417 3.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8831 -126.4353 -111.7524 0.9696 1.1422 8.5498

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