GENERAL INFO

Title: 000166283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 7 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: -1998.93939343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2300 -0.3928 -1.9610 2.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1311 -217.7278 -209.6677 22.4120 28.5996 -9.5223

JOB |

Energies

Energy Value Units
SCF Done: -1998.93933605 Eh
Zero-point correction 0.445311 Eh
Thermal correction to Energy 0.478626 Eh
Thermal correction to Enthalpy 0.479570 Eh
Thermal correction to Gibbs Free Energy 0.375556 Eh
Sum of electronic and zero-point Energies -1998.494025 Eh
Sum of electronic and thermal Energies -1998.460711 Eh
Sum of electronic and thermal Enthalpies -1998.459766 Eh
Sum of electronic and thermal Free Energies -1998.563780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3338 0.7689 -1.7723 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7431 -217.3551 -210.6587 25.7532 -24.7086 8.5638

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