GENERAL INFO

Title: 000145746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79100
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: -758.206979777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5206 -3.3100 0.2310 4.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5502 -46.6584 -53.9598 9.3110 -0.5697 -0.4571

JOB |

Energies

Energy Value Units
SCF Done: -758.206977017 Eh
Zero-point correction 0.100936 Eh
Thermal correction to Energy 0.110731 Eh
Thermal correction to Enthalpy 0.111676 Eh
Thermal correction to Gibbs Free Energy 0.065113 Eh
Sum of electronic and zero-point Energies -758.106041 Eh
Sum of electronic and thermal Energies -758.096246 Eh
Sum of electronic and thermal Enthalpies -758.095301 Eh
Sum of electronic and thermal Free Energies -758.141864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5445 3.2993 -0.0482 4.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0409 -46.5972 -53.9870 -8.9416 0.0847 -0.1047

Report data Creative Commons License
This HTML file Creative Commons License