GENERAL INFO

Title: 000083967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1387.41428041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1187 -2.1785 -0.0772 3.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1181 -142.0755 -113.8159 14.4885 -23.2962 -14.9565

JOB |

Energies

Energy Value Units
SCF Done: -1387.41423989 Eh
Zero-point correction 0.279558 Eh
Thermal correction to Energy 0.302068 Eh
Thermal correction to Enthalpy 0.303012 Eh
Thermal correction to Gibbs Free Energy 0.224088 Eh
Sum of electronic and zero-point Energies -1387.134682 Eh
Sum of electronic and thermal Energies -1387.112172 Eh
Sum of electronic and thermal Enthalpies -1387.111228 Eh
Sum of electronic and thermal Free Energies -1387.190152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2198 -0.3785 -1.9904 3.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2769 -131.4510 -128.6402 17.8609 -23.7361 -17.7167

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