GENERAL INFO

Title: 000239012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4S
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: -1387.00671299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5373 -3.6438 -9.3066 10.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8834 -165.2941 -129.8286 1.0062 2.7603 3.8133

JOB |

Energies

Energy Value Units
SCF Done: -1387.00670462 Eh
Zero-point correction 0.264658 Eh
Thermal correction to Energy 0.284971 Eh
Thermal correction to Enthalpy 0.285915 Eh
Thermal correction to Gibbs Free Energy 0.213111 Eh
Sum of electronic and zero-point Energies -1386.742047 Eh
Sum of electronic and thermal Energies -1386.721734 Eh
Sum of electronic and thermal Enthalpies -1386.720790 Eh
Sum of electronic and thermal Free Energies -1386.793594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6327 -3.8970 -9.1870 10.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9785 -164.3468 -129.7116 1.8780 2.8839 5.7395

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