GENERAL INFO

Title: 000151617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4 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: -1487.53210394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2022 -0.4345 3.2731 3.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9377 -151.8955 -166.0797 14.3244 -5.1738 4.1038

JOB |

Energies

Energy Value Units
SCF Done: -1487.53211175 Eh
Zero-point correction 0.337639 Eh
Thermal correction to Energy 0.362040 Eh
Thermal correction to Enthalpy 0.362985 Eh
Thermal correction to Gibbs Free Energy 0.280907 Eh
Sum of electronic and zero-point Energies -1487.194473 Eh
Sum of electronic and thermal Energies -1487.170071 Eh
Sum of electronic and thermal Enthalpies -1487.169127 Eh
Sum of electronic and thermal Free Energies -1487.251205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0117 0.3594 3.4016 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5554 -150.0404 -165.2628 15.7178 7.5805 -2.0871

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