GENERAL INFO

Title: 000193368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 4 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: -1027.36187165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3424 1.0200 0.7559 1.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8951 -74.2242 -93.4271 -12.1462 -9.5795 -9.9782

JOB |

Energies

Energy Value Units
SCF Done: -1027.36191255 Eh
Zero-point correction 0.201052 Eh
Thermal correction to Energy 0.216909 Eh
Thermal correction to Enthalpy 0.217853 Eh
Thermal correction to Gibbs Free Energy 0.156403 Eh
Sum of electronic and zero-point Energies -1027.160860 Eh
Sum of electronic and thermal Energies -1027.145004 Eh
Sum of electronic and thermal Enthalpies -1027.144059 Eh
Sum of electronic and thermal Free Energies -1027.205509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7947 1.4467 0.8302 1.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8739 -84.4515 -94.2168 -12.2414 -3.4210 -14.0412

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