GENERAL INFO

Title: 000182611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1500.36272874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7837 -1.5540 -3.1916 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9466 -140.0922 -157.8959 -12.9159 8.6748 -1.9663

JOB |

Energies

Energy Value Units
SCF Done: -1500.36265310 Eh
Zero-point correction 0.276750 Eh
Thermal correction to Energy 0.298133 Eh
Thermal correction to Enthalpy 0.299077 Eh
Thermal correction to Gibbs Free Energy 0.225944 Eh
Sum of electronic and zero-point Energies -1500.085903 Eh
Sum of electronic and thermal Energies -1500.064520 Eh
Sum of electronic and thermal Enthalpies -1500.063576 Eh
Sum of electronic and thermal Free Energies -1500.136709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7166 1.5539 -3.2489 4.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0181 -141.3340 -159.3164 -12.1215 -7.2006 2.1060

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