GENERAL INFO

Title: 000076385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -685.419582053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1498 -1.5652 -0.0301 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5722 -54.1733 -51.2560 1.0045 0.6715 -0.2858

JOB |

Energies

Energy Value Units
SCF Done: -685.419578421 Eh
Zero-point correction 0.128724 Eh
Thermal correction to Energy 0.138309 Eh
Thermal correction to Enthalpy 0.139254 Eh
Thermal correction to Gibbs Free Energy 0.093590 Eh
Sum of electronic and zero-point Energies -685.290854 Eh
Sum of electronic and thermal Energies -685.281269 Eh
Sum of electronic and thermal Enthalpies -685.280325 Eh
Sum of electronic and thermal Free Energies -685.325988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0320 -1.7144 -0.0658 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9465 -54.5596 -51.3433 -1.9556 0.1792 0.2077

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