GENERAL INFO

Title: 000208582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 5 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: -1522.16197971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1294 -0.4249 3.4628 10.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8504 -128.1564 -140.5338 6.4297 -6.5147 5.7552

JOB |

Energies

Energy Value Units
SCF Done: -1522.16196674 Eh
Zero-point correction 0.288823 Eh
Thermal correction to Energy 0.311609 Eh
Thermal correction to Enthalpy 0.312553 Eh
Thermal correction to Gibbs Free Energy 0.233385 Eh
Sum of electronic and zero-point Energies -1521.873144 Eh
Sum of electronic and thermal Energies -1521.850358 Eh
Sum of electronic and thermal Enthalpies -1521.849413 Eh
Sum of electronic and thermal Free Energies -1521.928582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1368 0.2228 3.4598 10.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1596 -127.4006 -141.1563 6.3785 8.7364 -4.7060

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