GENERAL INFO

Title: 000128040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 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: -776.477894832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6430 -6.5900 -2.0362 8.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9432 -55.8880 -59.5345 3.0141 7.2903 -0.5627

JOB |

Energies

Energy Value Units
SCF Done: -776.477868561 Eh
Zero-point correction 0.118539 Eh
Thermal correction to Energy 0.128540 Eh
Thermal correction to Enthalpy 0.129484 Eh
Thermal correction to Gibbs Free Energy 0.082463 Eh
Sum of electronic and zero-point Energies -776.359330 Eh
Sum of electronic and thermal Energies -776.349329 Eh
Sum of electronic and thermal Enthalpies -776.348384 Eh
Sum of electronic and thermal Free Energies -776.395406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8452 3.9371 -1.5409 8.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3093 -52.1902 -59.1575 2.9105 -6.9159 -2.2962

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