GENERAL INFO

Title: 000076645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1782.91597788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1871 0.3707 3.7123 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8627 -183.8863 -192.7497 -5.6084 32.1580 1.8389

JOB |

Energies

Energy Value Units
SCF Done: -1782.91587162 Eh
Zero-point correction 0.318354 Eh
Thermal correction to Energy 0.343871 Eh
Thermal correction to Enthalpy 0.344815 Eh
Thermal correction to Gibbs Free Energy 0.261598 Eh
Sum of electronic and zero-point Energies -1782.597518 Eh
Sum of electronic and thermal Energies -1782.572000 Eh
Sum of electronic and thermal Enthalpies -1782.571056 Eh
Sum of electronic and thermal Free Energies -1782.654274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2716 -0.5270 -3.5959 5.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9529 -183.7315 -191.5534 2.0834 -31.7857 2.5274

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