GENERAL INFO

Title: 000171804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 7 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: -1595.20275036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4103 -5.8266 -1.8537 9.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6145 -145.4232 -156.6510 21.6154 -10.0878 -9.1681

JOB |

Energies

Energy Value Units
SCF Done: -1595.20268536 Eh
Zero-point correction 0.266733 Eh
Thermal correction to Energy 0.288984 Eh
Thermal correction to Enthalpy 0.289928 Eh
Thermal correction to Gibbs Free Energy 0.214488 Eh
Sum of electronic and zero-point Energies -1594.935952 Eh
Sum of electronic and thermal Energies -1594.913702 Eh
Sum of electronic and thermal Enthalpies -1594.912757 Eh
Sum of electronic and thermal Free Energies -1594.988197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4597 5.3809 -2.7755 9.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0395 -142.0583 -158.6724 23.3765 5.1824 7.9906

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