GENERAL INFO

Title: 000004611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1462.96082948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3510 2.1612 -3.8235 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5521 -134.1320 -137.7751 27.8621 7.9149 7.5563

JOB |

Energies

Energy Value Units
SCF Done: -1462.96075775 Eh
Zero-point correction 0.271327 Eh
Thermal correction to Energy 0.295039 Eh
Thermal correction to Enthalpy 0.295983 Eh
Thermal correction to Gibbs Free Energy 0.212955 Eh
Sum of electronic and zero-point Energies -1462.689431 Eh
Sum of electronic and thermal Energies -1462.665719 Eh
Sum of electronic and thermal Enthalpies -1462.664774 Eh
Sum of electronic and thermal Free Energies -1462.747803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4136 1.8680 3.9378 4.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4277 -134.8499 -139.6042 -30.8031 7.9436 -6.0046

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