GENERAL INFO

Title: 000014484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 1 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: -685.421945706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2726 -2.1538 -1.9756 2.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9522 -48.1766 -50.7411 -8.6506 -0.7600 -2.3647

JOB |

Energies

Energy Value Units
SCF Done: -685.421915692 Eh
Zero-point correction 0.127621 Eh
Thermal correction to Energy 0.136756 Eh
Thermal correction to Enthalpy 0.137700 Eh
Thermal correction to Gibbs Free Energy 0.092244 Eh
Sum of electronic and zero-point Energies -685.294295 Eh
Sum of electronic and thermal Energies -685.285160 Eh
Sum of electronic and thermal Enthalpies -685.284216 Eh
Sum of electronic and thermal Free Energies -685.329672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3084 -1.9630 2.1607 2.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5055 -48.2444 -50.8874 9.5823 -2.7957 2.2829

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