GENERAL INFO

Title: 000027413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 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: -701.337878509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9879 1.8139 -1.3633 3.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0467 -58.8246 -48.9499 4.8683 6.2200 -0.5566

JOB |

Energies

Energy Value Units
SCF Done: -701.337833943 Eh
Zero-point correction 0.115930 Eh
Thermal correction to Energy 0.125311 Eh
Thermal correction to Enthalpy 0.126255 Eh
Thermal correction to Gibbs Free Energy 0.080599 Eh
Sum of electronic and zero-point Energies -701.221904 Eh
Sum of electronic and thermal Energies -701.212523 Eh
Sum of electronic and thermal Enthalpies -701.211579 Eh
Sum of electronic and thermal Free Energies -701.257235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0765 -1.6867 1.3943 3.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8076 -58.6548 -49.7159 -4.1576 -4.5326 -0.2413

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