GENERAL INFO

Title: 000194233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115561
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: -685.377432176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9665 -1.3799 -0.1397 4.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5734 -50.2173 -53.8506 4.3182 0.1335 1.8526

JOB |

Energies

Energy Value Units
SCF Done: -685.377466768 Eh
Zero-point correction 0.126439 Eh
Thermal correction to Energy 0.135577 Eh
Thermal correction to Enthalpy 0.136521 Eh
Thermal correction to Gibbs Free Energy 0.091675 Eh
Sum of electronic and zero-point Energies -685.251028 Eh
Sum of electronic and thermal Energies -685.241890 Eh
Sum of electronic and thermal Enthalpies -685.240946 Eh
Sum of electronic and thermal Free Energies -685.285792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0391 -0.6965 0.9260 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6183 -54.1893 -49.5945 -3.0835 3.0322 -1.6253

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