GENERAL INFO

Title: 000009934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -759.364124525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4922 -0.4285 -0.8085 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2180 -55.9147 -56.8390 -8.8882 1.2625 -0.3385

JOB |

Energies

Energy Value Units
SCF Done: -759.364093820 Eh
Zero-point correction 0.113950 Eh
Thermal correction to Energy 0.122051 Eh
Thermal correction to Enthalpy 0.122995 Eh
Thermal correction to Gibbs Free Energy 0.080179 Eh
Sum of electronic and zero-point Energies -759.250144 Eh
Sum of electronic and thermal Energies -759.242043 Eh
Sum of electronic and thermal Enthalpies -759.241099 Eh
Sum of electronic and thermal Free Energies -759.283915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5352 -0.3449 0.7665 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8492 -55.3621 -56.9399 9.0138 -0.0821 0.8144

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