GENERAL INFO

Title: 000181612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106046
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: -724.681521344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5190 1.4136 -0.3892 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7540 -58.9022 -59.3073 -3.5239 -0.3713 1.2070

JOB |

Energies

Energy Value Units
SCF Done: -724.681517302 Eh
Zero-point correction 0.157443 Eh
Thermal correction to Energy 0.168313 Eh
Thermal correction to Enthalpy 0.169257 Eh
Thermal correction to Gibbs Free Energy 0.119325 Eh
Sum of electronic and zero-point Energies -724.524074 Eh
Sum of electronic and thermal Energies -724.513205 Eh
Sum of electronic and thermal Enthalpies -724.512261 Eh
Sum of electronic and thermal Free Energies -724.562192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 0.9040 1.1557 2.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4059 -60.4899 -58.0833 -1.0550 -3.3579 -0.9468

Report data Creative Commons License
This HTML file Creative Commons License