GENERAL INFO

Title: 000078119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 5 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: -1730.96864290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3125 8.2673 -3.0034 8.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2261 -163.4499 -192.2091 29.7215 -13.0191 6.4000

JOB |

Energies

Energy Value Units
SCF Done: -1730.96864095 Eh
Zero-point correction 0.353368 Eh
Thermal correction to Energy 0.380247 Eh
Thermal correction to Enthalpy 0.381191 Eh
Thermal correction to Gibbs Free Energy 0.295422 Eh
Sum of electronic and zero-point Energies -1730.615273 Eh
Sum of electronic and thermal Energies -1730.588394 Eh
Sum of electronic and thermal Enthalpies -1730.587450 Eh
Sum of electronic and thermal Free Energies -1730.673219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4407 8.3452 -2.7624 8.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8148 -160.4329 -192.7615 27.9565 -10.4907 7.9177

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