GENERAL INFO

Title: 000022807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 2 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: -760.394414635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0519 -1.7031 1.5865 7.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8372 -49.3185 -64.1888 4.1712 2.5481 -1.3694

JOB |

Energies

Energy Value Units
SCF Done: -760.394423788 Eh
Zero-point correction 0.133261 Eh
Thermal correction to Energy 0.142496 Eh
Thermal correction to Enthalpy 0.143440 Eh
Thermal correction to Gibbs Free Energy 0.099031 Eh
Sum of electronic and zero-point Energies -760.261163 Eh
Sum of electronic and thermal Energies -760.251928 Eh
Sum of electronic and thermal Enthalpies -760.250984 Eh
Sum of electronic and thermal Free Energies -760.295393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0996 1.6399 -1.4329 7.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6723 -49.1713 -64.3175 -3.6006 -2.7126 -1.4751

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