GENERAL INFO

Title: 000152328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -834.521156501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3200 4.0469 -2.7630 5.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3463 -61.3862 -58.4246 -1.9640 -1.8986 0.8409

JOB |

Energies

Energy Value Units
SCF Done: -834.521149030 Eh
Zero-point correction 0.113001 Eh
Thermal correction to Energy 0.123654 Eh
Thermal correction to Enthalpy 0.124599 Eh
Thermal correction to Gibbs Free Energy 0.073396 Eh
Sum of electronic and zero-point Energies -834.408148 Eh
Sum of electronic and thermal Energies -834.397495 Eh
Sum of electronic and thermal Enthalpies -834.396550 Eh
Sum of electronic and thermal Free Energies -834.447753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6629 -4.2499 2.2195 5.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2467 -61.8376 -58.6446 3.6096 0.0032 1.3348

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