GENERAL INFO

Title: 000118435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1463.47231421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8719 -0.7973 -5.3958 5.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4182 -158.7096 -141.6193 -3.6634 1.0247 -3.7141

JOB |

Energies

Energy Value Units
SCF Done: -1463.47227606 Eh
Zero-point correction 0.302527 Eh
Thermal correction to Energy 0.325814 Eh
Thermal correction to Enthalpy 0.326758 Eh
Thermal correction to Gibbs Free Energy 0.246503 Eh
Sum of electronic and zero-point Energies -1463.169749 Eh
Sum of electronic and thermal Energies -1463.146462 Eh
Sum of electronic and thermal Enthalpies -1463.145518 Eh
Sum of electronic and thermal Free Energies -1463.225773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1155 0.4783 -4.8291 5.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5353 -143.3861 -147.1797 -18.2955 0.4402 9.2713

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