GENERAL INFO

Title: 000166789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -1195.45145371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5850 2.1609 -1.7417 8.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6995 -72.7373 -69.0972 -2.0794 -8.6894 -4.8215

JOB |

Energies

Energy Value Units
SCF Done: -1195.45145403 Eh
Zero-point correction 0.129639 Eh
Thermal correction to Energy 0.143142 Eh
Thermal correction to Enthalpy 0.144087 Eh
Thermal correction to Gibbs Free Energy 0.087044 Eh
Sum of electronic and zero-point Energies -1195.321815 Eh
Sum of electronic and thermal Energies -1195.308312 Eh
Sum of electronic and thermal Enthalpies -1195.307367 Eh
Sum of electronic and thermal Free Energies -1195.364410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6956 -1.1865 2.1459 8.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2423 -76.2031 -65.0901 4.8336 5.1991 -1.2058

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