GENERAL INFO

Title: 000256396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O9S
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: -1841.22720132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8159 -1.7109 1.1929 9.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3651 -195.7109 -169.4962 -2.3740 10.3766 0.6114

JOB |

Energies

Energy Value Units
SCF Done: -1841.22709456 Eh
Zero-point correction 0.341603 Eh
Thermal correction to Energy 0.369767 Eh
Thermal correction to Enthalpy 0.370711 Eh
Thermal correction to Gibbs Free Energy 0.279032 Eh
Sum of electronic and zero-point Energies -1840.885492 Eh
Sum of electronic and thermal Energies -1840.857328 Eh
Sum of electronic and thermal Enthalpies -1840.856384 Eh
Sum of electronic and thermal Free Energies -1840.948063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7084 -0.0593 -2.4962 9.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1870 -175.6448 -188.8681 -5.8673 8.2135 -10.4244

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