GENERAL INFO

Title: 000000778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1353
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: -760.553831583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6116 1.0831 -2.0597 2.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7662 -49.1038 -58.0198 7.4262 0.2216 -4.6098

JOB |

Energies

Energy Value Units
SCF Done: -760.553852847 Eh
Zero-point correction 0.131543 Eh
Thermal correction to Energy 0.141655 Eh
Thermal correction to Enthalpy 0.142599 Eh
Thermal correction to Gibbs Free Energy 0.095168 Eh
Sum of electronic and zero-point Energies -760.422310 Eh
Sum of electronic and thermal Energies -760.412198 Eh
Sum of electronic and thermal Enthalpies -760.411254 Eh
Sum of electronic and thermal Free Energies -760.458685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7454 1.1167 1.9286 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4439 -47.1506 -58.8987 -5.4420 2.1100 3.6268

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