GENERAL INFO

Title: 000080629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1291.49579022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6601 -1.5168 -1.2662 5.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3996 -107.8430 -123.2532 -18.2093 10.9431 3.2154

JOB |

Energies

Energy Value Units
SCF Done: -1291.49579557 Eh
Zero-point correction 0.210848 Eh
Thermal correction to Energy 0.229027 Eh
Thermal correction to Enthalpy 0.229971 Eh
Thermal correction to Gibbs Free Energy 0.163696 Eh
Sum of electronic and zero-point Energies -1291.284948 Eh
Sum of electronic and thermal Energies -1291.266769 Eh
Sum of electronic and thermal Enthalpies -1291.265825 Eh
Sum of electronic and thermal Free Energies -1291.332100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6032 -1.6731 1.3215 5.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4383 -107.2614 -123.5474 17.1762 10.9378 -2.8756

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