GENERAL INFO

Title: 000290758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2O8S
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: -2073.00195299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8547 -1.2427 -0.9944 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4697 -224.0924 -205.6791 29.2170 -0.7576 -2.1175

JOB |

Energies

Energy Value Units
SCF Done: -2073.00186403 Eh
Zero-point correction 0.428738 Eh
Thermal correction to Energy 0.462323 Eh
Thermal correction to Enthalpy 0.463267 Eh
Thermal correction to Gibbs Free Energy 0.354909 Eh
Sum of electronic and zero-point Energies -2072.573126 Eh
Sum of electronic and thermal Energies -2072.539541 Eh
Sum of electronic and thermal Enthalpies -2072.538597 Eh
Sum of electronic and thermal Free Energies -2072.646955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6682 2.0321 -0.4165 5.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6490 -216.3839 -205.0374 24.2677 -1.3642 2.5337

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