GENERAL INFO

Title: 000079524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 6 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: -1408.27048060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0573 2.2118 -5.2789 6.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7273 -137.3841 -142.9649 2.2627 4.4409 13.8692

JOB |

Energies

Energy Value Units
SCF Done: -1408.27045771 Eh
Zero-point correction 0.286824 Eh
Thermal correction to Energy 0.310055 Eh
Thermal correction to Enthalpy 0.310999 Eh
Thermal correction to Gibbs Free Energy 0.227940 Eh
Sum of electronic and zero-point Energies -1407.983634 Eh
Sum of electronic and thermal Energies -1407.960402 Eh
Sum of electronic and thermal Enthalpies -1407.959458 Eh
Sum of electronic and thermal Free Energies -1408.042517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3320 2.3324 -5.0560 6.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9291 -138.7136 -140.4177 5.5051 3.4539 14.1531

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