GENERAL INFO

Title: 000125412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 2 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: -721.301646125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5305 -1.3830 1.5948 3.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6705 -47.3435 -50.7572 -5.3312 -0.4473 -1.9802

JOB |

Energies

Energy Value Units
SCF Done: -721.301608399 Eh
Zero-point correction 0.103706 Eh
Thermal correction to Energy 0.112172 Eh
Thermal correction to Enthalpy 0.113117 Eh
Thermal correction to Gibbs Free Energy 0.070155 Eh
Sum of electronic and zero-point Energies -721.197902 Eh
Sum of electronic and thermal Energies -721.189436 Eh
Sum of electronic and thermal Enthalpies -721.188492 Eh
Sum of electronic and thermal Free Energies -721.231454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9909 1.0658 -0.8809 3.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9108 -44.4654 -52.0982 2.9831 2.0336 -0.8949

Report data Creative Commons License
This HTML file Creative Commons License