GENERAL INFO

Title: 000007882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 O 3 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: -797.463188916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4262 1.3841 -0.4311 4.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7647 -61.8463 -59.9839 6.3568 4.5967 1.1372

JOB |

Energies

Energy Value Units
SCF Done: -797.463148876 Eh
Zero-point correction 0.128217 Eh
Thermal correction to Energy 0.139804 Eh
Thermal correction to Enthalpy 0.140749 Eh
Thermal correction to Gibbs Free Energy 0.089029 Eh
Sum of electronic and zero-point Energies -797.334931 Eh
Sum of electronic and thermal Energies -797.323344 Eh
Sum of electronic and thermal Enthalpies -797.322400 Eh
Sum of electronic and thermal Free Energies -797.374120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3657 -0.5107 -1.5406 4.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1273 -59.8751 -62.8061 6.2984 2.7336 -0.5320

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