GENERAL INFO

Title: 000107712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 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: -684.216819258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7438 3.6740 -1.5554 4.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5419 -51.8548 -49.6092 1.9654 -1.4776 -2.4757

JOB |

Energies

Energy Value Units
SCF Done: -684.216818589 Eh
Zero-point correction 0.109043 Eh
Thermal correction to Energy 0.116329 Eh
Thermal correction to Enthalpy 0.117274 Eh
Thermal correction to Gibbs Free Energy 0.077501 Eh
Sum of electronic and zero-point Energies -684.107776 Eh
Sum of electronic and thermal Energies -684.100489 Eh
Sum of electronic and thermal Enthalpies -684.099545 Eh
Sum of electronic and thermal Free Energies -684.139318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2021 -4.0750 1.5205 4.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9309 -52.1577 -49.7959 0.3187 2.6815 -1.4439

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