GENERAL INFO

Title: 000196080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -798.616606336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9927 -0.5835 1.2399 2.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2481 -65.5919 -63.0834 4.3754 1.2867 0.2346

JOB |

Energies

Energy Value Units
SCF Done: -798.616616365 Eh
Zero-point correction 0.142065 Eh
Thermal correction to Energy 0.151276 Eh
Thermal correction to Enthalpy 0.152220 Eh
Thermal correction to Gibbs Free Energy 0.107394 Eh
Sum of electronic and zero-point Energies -798.474551 Eh
Sum of electronic and thermal Energies -798.465341 Eh
Sum of electronic and thermal Enthalpies -798.464396 Eh
Sum of electronic and thermal Free Energies -798.509222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9706 0.7628 1.1767 2.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4578 -65.3309 -63.2183 4.5479 -1.8236 0.2498

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