GENERAL INFO

Title: 000053535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 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: -1405.82202303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3459 -0.7631 3.6370 3.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1645 -150.7155 -134.2282 -25.4948 -0.7609 -1.6710

JOB |

Energies

Energy Value Units
SCF Done: -1405.82201133 Eh
Zero-point correction 0.232207 Eh
Thermal correction to Energy 0.251608 Eh
Thermal correction to Enthalpy 0.252553 Eh
Thermal correction to Gibbs Free Energy 0.179790 Eh
Sum of electronic and zero-point Energies -1405.589805 Eh
Sum of electronic and thermal Energies -1405.570403 Eh
Sum of electronic and thermal Enthalpies -1405.569459 Eh
Sum of electronic and thermal Free Energies -1405.642221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3698 -0.6618 3.6546 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5848 -150.3447 -134.3218 -25.9610 0.3681 -0.7381

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