GENERAL INFO

Title: 000066506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1655.75144928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0515 -1.4011 3.5632 6.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3990 -169.7246 -182.0920 17.6101 1.0936 -5.9631

JOB |

Energies

Energy Value Units
SCF Done: -1655.75139441 Eh
Zero-point correction 0.349101 Eh
Thermal correction to Energy 0.375071 Eh
Thermal correction to Enthalpy 0.376016 Eh
Thermal correction to Gibbs Free Energy 0.291740 Eh
Sum of electronic and zero-point Energies -1655.402293 Eh
Sum of electronic and thermal Energies -1655.376323 Eh
Sum of electronic and thermal Enthalpies -1655.375379 Eh
Sum of electronic and thermal Free Energies -1655.459654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9978 -1.5252 -3.5883 6.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4675 -168.7835 -181.4976 -17.9251 0.1986 5.8629

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