GENERAL INFO

Title: 000082142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -835.633688094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1326 4.4492 0.3204 4.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1410 -64.5329 -60.9385 -6.5039 7.1802 -4.1344

JOB |

Energies

Energy Value Units
SCF Done: -835.633654392 Eh
Zero-point correction 0.135667 Eh
Thermal correction to Energy 0.146779 Eh
Thermal correction to Enthalpy 0.147724 Eh
Thermal correction to Gibbs Free Energy 0.098477 Eh
Sum of electronic and zero-point Energies -835.497988 Eh
Sum of electronic and thermal Energies -835.486875 Eh
Sum of electronic and thermal Enthalpies -835.485931 Eh
Sum of electronic and thermal Free Energies -835.535177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4616 3.3193 -3.1543 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0893 -64.9473 -63.3687 2.2628 7.4676 1.4459

Report data Creative Commons License
This HTML file Creative Commons License