GENERAL INFO

Title: 000162885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -1120.20919924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2358 1.9540 -0.6870 3.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8427 -66.7787 -68.4497 -14.4400 5.9001 1.6118

JOB |

Energies

Energy Value Units
SCF Done: -1120.20918310 Eh
Zero-point correction 0.112323 Eh
Thermal correction to Energy 0.123451 Eh
Thermal correction to Enthalpy 0.124395 Eh
Thermal correction to Gibbs Free Energy 0.073276 Eh
Sum of electronic and zero-point Energies -1120.096860 Eh
Sum of electronic and thermal Energies -1120.085732 Eh
Sum of electronic and thermal Enthalpies -1120.084788 Eh
Sum of electronic and thermal Free Energies -1120.135907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5381 -1.4957 0.0770 3.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6856 -73.5070 -67.0759 17.2210 0.2521 -0.0194

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