GENERAL INFO

Title: 000088402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -684.226433746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5201 -2.9463 1.3399 4.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5843 -45.5104 -48.7488 -4.2388 -2.1794 2.3289

JOB |

Energies

Energy Value Units
SCF Done: -684.226399110 Eh
Zero-point correction 0.110312 Eh
Thermal correction to Energy 0.117177 Eh
Thermal correction to Enthalpy 0.118121 Eh
Thermal correction to Gibbs Free Energy 0.078930 Eh
Sum of electronic and zero-point Energies -684.116087 Eh
Sum of electronic and thermal Energies -684.109222 Eh
Sum of electronic and thermal Enthalpies -684.108278 Eh
Sum of electronic and thermal Free Energies -684.147469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6511 3.7100 1.4408 4.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1000 -43.2404 -48.8812 -0.3138 2.0718 -2.5400

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