GENERAL INFO

Title: 000099483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -835.633669658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0268 4.4765 -0.1524 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4277 -65.1306 -61.7281 5.8153 -7.3197 -2.6891

JOB |

Energies

Energy Value Units
SCF Done: -835.633649867 Eh
Zero-point correction 0.135653 Eh
Thermal correction to Energy 0.146764 Eh
Thermal correction to Enthalpy 0.147708 Eh
Thermal correction to Gibbs Free Energy 0.098447 Eh
Sum of electronic and zero-point Energies -835.497997 Eh
Sum of electronic and thermal Energies -835.486886 Eh
Sum of electronic and thermal Enthalpies -835.485942 Eh
Sum of electronic and thermal Free Energies -835.535203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4633 3.3189 -3.1443 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1423 -64.9326 -63.3542 -2.3107 -7.4711 1.4599

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