GENERAL INFO

Title: 000110720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 3 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: -911.831103844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9065 -2.2224 3.2865 7.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2607 -82.2483 -70.5949 -7.1925 1.2647 -1.3886

JOB |

Energies

Energy Value Units
SCF Done: -911.831103189 Eh
Zero-point correction 0.149571 Eh
Thermal correction to Energy 0.161550 Eh
Thermal correction to Enthalpy 0.162494 Eh
Thermal correction to Gibbs Free Energy 0.109258 Eh
Sum of electronic and zero-point Energies -911.681532 Eh
Sum of electronic and thermal Energies -911.669553 Eh
Sum of electronic and thermal Enthalpies -911.668609 Eh
Sum of electronic and thermal Free Energies -911.721845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8146 -2.4321 3.3018 7.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5206 -81.9012 -70.5162 -6.1899 -0.6443 -2.2283

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