GENERAL INFO

Title: 000176616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 2 S 1
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: -797.404903971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2507 1.2860 -0.3288 3.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2102 -66.6164 -59.9178 5.1722 -1.2398 2.0274

JOB |

Energies

Energy Value Units
SCF Done: -797.404913508 Eh
Zero-point correction 0.118297 Eh
Thermal correction to Energy 0.127110 Eh
Thermal correction to Enthalpy 0.128054 Eh
Thermal correction to Gibbs Free Energy 0.083583 Eh
Sum of electronic and zero-point Energies -797.286617 Eh
Sum of electronic and thermal Energies -797.277803 Eh
Sum of electronic and thermal Enthalpies -797.276859 Eh
Sum of electronic and thermal Free Energies -797.321330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1570 1.5226 0.2143 3.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1496 -66.9204 -59.3808 -3.2495 0.3680 -0.7257

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