GENERAL INFO

Title: 000005373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 6 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: -1940.00506188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3025 -4.2601 -0.3807 6.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3213 -214.2594 -214.2476 -37.4706 17.1144 5.7418

JOB |

Energies

Energy Value Units
SCF Done: -1940.00513388 Eh
Zero-point correction 0.432263 Eh
Thermal correction to Energy 0.463613 Eh
Thermal correction to Enthalpy 0.464558 Eh
Thermal correction to Gibbs Free Energy 0.364788 Eh
Sum of electronic and zero-point Energies -1939.572871 Eh
Sum of electronic and thermal Energies -1939.541520 Eh
Sum of electronic and thermal Enthalpies -1939.540576 Eh
Sum of electronic and thermal Free Energies -1939.640346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5708 -2.1924 -3.3344 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4944 -213.6015 -215.3302 -37.7498 -17.3539 -5.9496

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