GENERAL INFO

Title: 000000594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -721.306069110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2311 1.7214 2.6823 3.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1962 -45.4073 -50.6512 8.7058 1.5935 0.8182

JOB |

Energies

Energy Value Units
SCF Done: -721.306085015 Eh
Zero-point correction 0.103927 Eh
Thermal correction to Energy 0.112144 Eh
Thermal correction to Enthalpy 0.113088 Eh
Thermal correction to Gibbs Free Energy 0.070846 Eh
Sum of electronic and zero-point Energies -721.202158 Eh
Sum of electronic and thermal Energies -721.193941 Eh
Sum of electronic and thermal Enthalpies -721.192997 Eh
Sum of electronic and thermal Free Energies -721.235239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7684 1.3333 2.6018 3.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7166 -42.5560 -49.7661 6.0141 0.0234 2.4466

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