GENERAL INFO

Title: 000033492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1 S 2
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: -1122.55596044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3327 0.4924 1.6758 4.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2078 -72.0429 -71.2689 -0.6326 -7.5171 -3.6690

JOB |

Energies

Energy Value Units
SCF Done: -1122.55599040 Eh
Zero-point correction 0.159004 Eh
Thermal correction to Energy 0.170066 Eh
Thermal correction to Enthalpy 0.171010 Eh
Thermal correction to Gibbs Free Energy 0.121693 Eh
Sum of electronic and zero-point Energies -1122.396987 Eh
Sum of electronic and thermal Energies -1122.385925 Eh
Sum of electronic and thermal Enthalpies -1122.384981 Eh
Sum of electronic and thermal Free Energies -1122.434297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1318 0.6536 2.0788 4.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8475 -72.4146 -72.6328 -0.5003 -7.1108 -3.9447

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