GENERAL INFO

Title: 000082342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 7 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: -1726.59665931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0228 -1.0568 -5.5287 15.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4308 -122.4462 -129.3701 -12.1403 -9.1535 4.7166

JOB |

Energies

Energy Value Units
SCF Done: -1726.59667311 Eh
Zero-point correction 0.222616 Eh
Thermal correction to Energy 0.243697 Eh
Thermal correction to Enthalpy 0.244641 Eh
Thermal correction to Gibbs Free Energy 0.171600 Eh
Sum of electronic and zero-point Energies -1726.374057 Eh
Sum of electronic and thermal Energies -1726.352977 Eh
Sum of electronic and thermal Enthalpies -1726.352032 Eh
Sum of electronic and thermal Free Energies -1726.425073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2978 1.2549 4.7241 15.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8169 -119.9505 -130.7050 11.8824 5.6208 4.1773

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