GENERAL INFO

Title: 000252497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4S
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: -1310.84549348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2833 -4.7585 1.4946 5.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8943 -125.8596 -122.2271 -25.0067 -10.9174 1.4574

JOB |

Energies

Energy Value Units
SCF Done: -1310.84548587 Eh
Zero-point correction 0.251533 Eh
Thermal correction to Energy 0.270996 Eh
Thermal correction to Enthalpy 0.271941 Eh
Thermal correction to Gibbs Free Energy 0.200123 Eh
Sum of electronic and zero-point Energies -1310.593953 Eh
Sum of electronic and thermal Energies -1310.574489 Eh
Sum of electronic and thermal Enthalpies -1310.573545 Eh
Sum of electronic and thermal Free Energies -1310.645362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2492 4.5382 2.1227 5.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8672 -126.9050 -124.7360 -24.5183 3.0197 -0.4523

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