GENERAL INFO

Title: 000109791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 4 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: -1348.94727470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6698 -5.2570 4.4021 7.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1385 -124.6850 -136.8755 -15.6467 -1.8428 14.7464

JOB |

Energies

Energy Value Units
SCF Done: -1348.94721550 Eh
Zero-point correction 0.258214 Eh
Thermal correction to Energy 0.278698 Eh
Thermal correction to Enthalpy 0.279642 Eh
Thermal correction to Gibbs Free Energy 0.207538 Eh
Sum of electronic and zero-point Energies -1348.689001 Eh
Sum of electronic and thermal Energies -1348.668518 Eh
Sum of electronic and thermal Enthalpies -1348.667574 Eh
Sum of electronic and thermal Free Energies -1348.739677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3897 4.3884 -5.4017 7.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9111 -122.6915 -138.8612 14.9706 -4.0358 9.9373

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