GENERAL INFO

Title: 000067074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1538.26767155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4601 -1.5257 -1.3541 10.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6564 -143.1214 -161.3720 -32.9973 13.0208 7.7555

JOB |

Energies

Energy Value Units
SCF Done: -1538.26763336 Eh
Zero-point correction 0.280021 Eh
Thermal correction to Energy 0.303443 Eh
Thermal correction to Enthalpy 0.304387 Eh
Thermal correction to Gibbs Free Energy 0.225334 Eh
Sum of electronic and zero-point Energies -1537.987613 Eh
Sum of electronic and thermal Energies -1537.964190 Eh
Sum of electronic and thermal Enthalpies -1537.963246 Eh
Sum of electronic and thermal Free Energies -1538.042299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4010 -1.8582 1.3940 10.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6027 -141.2971 -162.1213 32.0716 13.5534 -6.8431

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