GENERAL INFO

Title: 000181613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -685.431243908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8111 0.6975 1.3734 2.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7000 -51.3602 -53.9720 -2.3010 -1.4494 -0.4838

JOB |

Energies

Energy Value Units
SCF Done: -685.431243896 Eh
Zero-point correction 0.129569 Eh
Thermal correction to Energy 0.138933 Eh
Thermal correction to Enthalpy 0.139877 Eh
Thermal correction to Gibbs Free Energy 0.093791 Eh
Sum of electronic and zero-point Energies -685.301675 Eh
Sum of electronic and thermal Energies -685.292311 Eh
Sum of electronic and thermal Enthalpies -685.291367 Eh
Sum of electronic and thermal Free Energies -685.337452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7229 -1.6302 -0.1668 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9898 -53.9097 -51.3120 -3.2607 -1.8802 0.7513

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