GENERAL INFO

Title: 000122113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 4 S 2
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: -1654.92444616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9987 2.1880 -4.1586 5.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5629 -137.9859 -128.2774 14.1688 -13.7560 6.5731

JOB |

Energies

Energy Value Units
SCF Done: -1654.92447756 Eh
Zero-point correction 0.259809 Eh
Thermal correction to Energy 0.280247 Eh
Thermal correction to Enthalpy 0.281191 Eh
Thermal correction to Gibbs Free Energy 0.208284 Eh
Sum of electronic and zero-point Energies -1654.664668 Eh
Sum of electronic and thermal Energies -1654.644231 Eh
Sum of electronic and thermal Enthalpies -1654.643287 Eh
Sum of electronic and thermal Free Energies -1654.716194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5254 1.4985 4.1778 5.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2735 -128.5296 -128.3571 -16.9406 -13.7424 -2.5095

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