GENERAL INFO

Title: 000000486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -951.440895847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4918 0.3287 1.9186 10.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0795 -66.1998 -65.2716 -5.8322 5.5490 -5.3826

JOB |

Energies

Energy Value Units
SCF Done: -951.440916271 Eh
Zero-point correction 0.202227 Eh
Thermal correction to Energy 0.216700 Eh
Thermal correction to Enthalpy 0.217644 Eh
Thermal correction to Gibbs Free Energy 0.159739 Eh
Sum of electronic and zero-point Energies -951.238689 Eh
Sum of electronic and thermal Energies -951.224216 Eh
Sum of electronic and thermal Enthalpies -951.223272 Eh
Sum of electronic and thermal Free Energies -951.281177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6061 -0.9388 -1.6063 10.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3231 -63.5299 -68.2637 6.0241 4.3362 4.3941

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