GENERAL INFO

Title: 000035374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -1199.94974746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6909 1.1481 -3.7380 5.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7077 -80.6636 -85.6720 -9.8191 -6.9030 -0.1829

JOB |

Energies

Energy Value Units
SCF Done: -1199.94969380 Eh
Zero-point correction 0.190749 Eh
Thermal correction to Energy 0.205488 Eh
Thermal correction to Enthalpy 0.206433 Eh
Thermal correction to Gibbs Free Energy 0.146354 Eh
Sum of electronic and zero-point Energies -1199.758945 Eh
Sum of electronic and thermal Energies -1199.744205 Eh
Sum of electronic and thermal Enthalpies -1199.743261 Eh
Sum of electronic and thermal Free Energies -1199.803339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9093 -0.9057 3.5795 5.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9871 -83.6998 -83.6700 6.4760 6.5652 0.4350

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