GENERAL INFO

Title: 000121963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 9 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: -1804.33263196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8960 4.6384 -4.0078 6.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9112 -183.4715 -171.7015 4.0233 -3.3651 -8.1458

JOB |

Energies

Energy Value Units
SCF Done: -1804.33263275 Eh
Zero-point correction 0.355411 Eh
Thermal correction to Energy 0.384889 Eh
Thermal correction to Enthalpy 0.385833 Eh
Thermal correction to Gibbs Free Energy 0.291764 Eh
Sum of electronic and zero-point Energies -1803.977222 Eh
Sum of electronic and thermal Energies -1803.947744 Eh
Sum of electronic and thermal Enthalpies -1803.946799 Eh
Sum of electronic and thermal Free Energies -1804.040869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1105 2.9488 3.5759 6.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7280 -163.9455 -175.3948 -8.1682 5.2968 6.9159

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