GENERAL INFO

Title: 000001123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 1 O 3 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: -758.222317691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6310 2.8429 -0.1277 4.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5558 -54.4392 -54.4191 0.3771 0.7278 -0.2843

JOB |

Energies

Energy Value Units
SCF Done: -758.222290040 Eh
Zero-point correction 0.100772 Eh
Thermal correction to Energy 0.110851 Eh
Thermal correction to Enthalpy 0.111795 Eh
Thermal correction to Gibbs Free Energy 0.064367 Eh
Sum of electronic and zero-point Energies -758.121518 Eh
Sum of electronic and thermal Energies -758.111439 Eh
Sum of electronic and thermal Enthalpies -758.110495 Eh
Sum of electronic and thermal Free Energies -758.157923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3809 3.1375 0.0816 4.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0658 -54.5555 -54.4260 0.8857 0.5310 -0.1186

Report data Creative Commons License
This HTML file Creative Commons License