GENERAL INFO

Title: 000029145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -760.543561058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4026 2.2479 0.2797 2.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1832 -58.3789 -56.0876 -5.5419 1.2839 2.0066

JOB |

Energies

Energy Value Units
SCF Done: -760.543553571 Eh
Zero-point correction 0.131097 Eh
Thermal correction to Energy 0.141486 Eh
Thermal correction to Enthalpy 0.142430 Eh
Thermal correction to Gibbs Free Energy 0.094704 Eh
Sum of electronic and zero-point Energies -760.412456 Eh
Sum of electronic and thermal Energies -760.402067 Eh
Sum of electronic and thermal Enthalpies -760.401123 Eh
Sum of electronic and thermal Free Energies -760.448849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 -2.3559 -0.1324 2.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9025 -57.8577 -56.4102 6.5452 -1.6846 2.1778

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