GENERAL INFO

Title: 000030345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20927
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: -1487.47756492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7208 4.6221 -2.3502 8.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0109 -142.7417 -157.3041 -21.0791 17.1586 2.9679

JOB |

Energies

Energy Value Units
SCF Done: -1487.47753222 Eh
Zero-point correction 0.337695 Eh
Thermal correction to Energy 0.360496 Eh
Thermal correction to Enthalpy 0.361440 Eh
Thermal correction to Gibbs Free Energy 0.284077 Eh
Sum of electronic and zero-point Energies -1487.139837 Eh
Sum of electronic and thermal Energies -1487.117037 Eh
Sum of electronic and thermal Enthalpies -1487.116092 Eh
Sum of electronic and thermal Free Energies -1487.193455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5456 3.8778 3.7641 8.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7355 -144.1475 -157.8545 15.5745 20.8331 0.6823

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