GENERAL INFO

Title: 000166408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1422.92175530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3505 6.2329 -1.8597 6.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0457 -128.7007 -138.2600 -11.9687 11.7294 4.5808

JOB |

Energies

Energy Value Units
SCF Done: -1422.92173490 Eh
Zero-point correction 0.242180 Eh
Thermal correction to Energy 0.262460 Eh
Thermal correction to Enthalpy 0.263404 Eh
Thermal correction to Gibbs Free Energy 0.193315 Eh
Sum of electronic and zero-point Energies -1422.679555 Eh
Sum of electronic and thermal Energies -1422.659275 Eh
Sum of electronic and thermal Enthalpies -1422.658331 Eh
Sum of electronic and thermal Free Energies -1422.728420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9741 6.4292 1.6129 6.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7989 -125.8750 -137.7765 10.1999 10.7973 -4.3978

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