GENERAL INFO

Title: 000140795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -758.151616703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6462 3.1445 -0.0320 5.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0901 -56.5872 -52.0811 3.5516 -0.0481 0.0532

JOB |

Energies

Energy Value Units
SCF Done: -758.151613048 Eh
Zero-point correction 0.088215 Eh
Thermal correction to Energy 0.097753 Eh
Thermal correction to Enthalpy 0.098697 Eh
Thermal correction to Gibbs Free Energy 0.050198 Eh
Sum of electronic and zero-point Energies -758.063398 Eh
Sum of electronic and thermal Energies -758.053860 Eh
Sum of electronic and thermal Enthalpies -758.052916 Eh
Sum of electronic and thermal Free Energies -758.101415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0861 2.3675 0.0009 5.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2533 -55.1176 -52.0805 2.5144 -0.0009 -0.0029

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