GENERAL INFO

Title: 000248880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O5S
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: -1422.89842730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0639 -0.8000 -4.3482 9.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0083 -128.9681 -138.2492 -17.0797 -9.0292 -7.6152

JOB |

Energies

Energy Value Units
SCF Done: -1422.89844282 Eh
Zero-point correction 0.241049 Eh
Thermal correction to Energy 0.261617 Eh
Thermal correction to Enthalpy 0.262562 Eh
Thermal correction to Gibbs Free Energy 0.189178 Eh
Sum of electronic and zero-point Energies -1422.657393 Eh
Sum of electronic and thermal Energies -1422.636825 Eh
Sum of electronic and thermal Enthalpies -1422.635881 Eh
Sum of electronic and thermal Free Energies -1422.709265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3100 1.9088 3.4443 9.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0690 -125.7786 -140.8565 8.0913 -18.0754 -3.1468

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