GENERAL INFO

Title: 000299053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3S
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: -1272.66008208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9035 3.7243 0.4975 8.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0440 -116.7687 -121.2257 9.0568 -1.6630 1.0471

JOB |

Energies

Energy Value Units
SCF Done: -1272.66005528 Eh
Zero-point correction 0.233655 Eh
Thermal correction to Energy 0.251847 Eh
Thermal correction to Enthalpy 0.252791 Eh
Thermal correction to Gibbs Free Energy 0.184314 Eh
Sum of electronic and zero-point Energies -1272.426401 Eh
Sum of electronic and thermal Energies -1272.408209 Eh
Sum of electronic and thermal Enthalpies -1272.407264 Eh
Sum of electronic and thermal Free Energies -1272.475741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9172 3.7282 0.0467 8.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0364 -117.3962 -121.5224 -9.4463 -2.5145 -0.6658

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