GENERAL INFO

Title: 000054254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -1541.68391943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7858 5.7451 -4.5668 7.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1333 -158.0069 -155.9565 19.7270 -5.9347 3.4350

JOB |

Energies

Energy Value Units
SCF Done: -1541.68392317 Eh
Zero-point correction 0.331761 Eh
Thermal correction to Energy 0.355493 Eh
Thermal correction to Enthalpy 0.356437 Eh
Thermal correction to Gibbs Free Energy 0.274854 Eh
Sum of electronic and zero-point Energies -1541.352163 Eh
Sum of electronic and thermal Energies -1541.328430 Eh
Sum of electronic and thermal Enthalpies -1541.327486 Eh
Sum of electronic and thermal Free Energies -1541.409069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1425 6.1706 -4.3535 7.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3989 -163.2132 -156.0640 18.2005 -3.7582 4.0993

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