GENERAL INFO

Title: 000053027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 3 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: -1389.51841701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0601 -0.0235 2.2986 3.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3602 -98.7296 -101.4982 -5.9109 4.4795 -0.2881

JOB |

Energies

Energy Value Units
SCF Done: -1389.51846117 Eh
Zero-point correction 0.224357 Eh
Thermal correction to Energy 0.242251 Eh
Thermal correction to Enthalpy 0.243195 Eh
Thermal correction to Gibbs Free Energy 0.177368 Eh
Sum of electronic and zero-point Energies -1389.294105 Eh
Sum of electronic and thermal Energies -1389.276210 Eh
Sum of electronic and thermal Enthalpies -1389.275266 Eh
Sum of electronic and thermal Free Energies -1389.341094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2234 0.3923 -2.1041 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2000 -96.8965 -101.2862 3.5505 4.0840 2.0607

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