GENERAL INFO

Title: 000054805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1349.07011810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1371 -1.7171 2.7711 4.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9153 -107.8712 -92.0659 -2.5638 -1.9154 4.9038

JOB |

Energies

Energy Value Units
SCF Done: -1349.07020020 Eh
Zero-point correction 0.179469 Eh
Thermal correction to Energy 0.193770 Eh
Thermal correction to Enthalpy 0.194714 Eh
Thermal correction to Gibbs Free Energy 0.138559 Eh
Sum of electronic and zero-point Energies -1348.890731 Eh
Sum of electronic and thermal Energies -1348.876431 Eh
Sum of electronic and thermal Enthalpies -1348.875486 Eh
Sum of electronic and thermal Free Energies -1348.931641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1408 2.0597 2.5218 4.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4648 -108.9319 -91.4138 -3.8223 1.9827 -5.1608

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