GENERAL INFO

Title: 000189798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1 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: -724.660949568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1855 -3.6727 -0.0042 3.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2210 -62.2134 -57.5536 -3.6788 -0.0058 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -724.660979819 Eh
Zero-point correction 0.157572 Eh
Thermal correction to Energy 0.168303 Eh
Thermal correction to Enthalpy 0.169247 Eh
Thermal correction to Gibbs Free Energy 0.119868 Eh
Sum of electronic and zero-point Energies -724.503408 Eh
Sum of electronic and thermal Energies -724.492677 Eh
Sum of electronic and thermal Enthalpies -724.491733 Eh
Sum of electronic and thermal Free Energies -724.541112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0384 -3.6771 0.0016 3.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5443 -60.6502 -57.5539 4.2517 -0.0043 0.0022

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