GENERAL INFO

Title: 000199334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -1234.71304947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0778 0.1623 0.5557 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1547 -72.6317 -77.8889 -11.4573 -4.6746 2.2664

JOB |

Energies

Energy Value Units
SCF Done: -1234.71304581 Eh
Zero-point correction 0.155815 Eh
Thermal correction to Energy 0.170335 Eh
Thermal correction to Enthalpy 0.171279 Eh
Thermal correction to Gibbs Free Energy 0.113763 Eh
Sum of electronic and zero-point Energies -1234.557231 Eh
Sum of electronic and thermal Energies -1234.542711 Eh
Sum of electronic and thermal Enthalpies -1234.541767 Eh
Sum of electronic and thermal Free Energies -1234.599283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0728 -0.6130 -0.0448 4.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1254 -78.3617 -74.9914 2.8130 -12.6712 -0.7822

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