GENERAL INFO

Title: 000014507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 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: -739.302273613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 0.3306 0.9854 1.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4620 -64.3782 -52.5869 -1.9101 0.1530 3.0340

JOB |

Energies

Energy Value Units
SCF Done: -739.302314329 Eh
Zero-point correction 0.119519 Eh
Thermal correction to Energy 0.128749 Eh
Thermal correction to Enthalpy 0.129693 Eh
Thermal correction to Gibbs Free Energy 0.084632 Eh
Sum of electronic and zero-point Energies -739.182795 Eh
Sum of electronic and thermal Energies -739.173565 Eh
Sum of electronic and thermal Enthalpies -739.172621 Eh
Sum of electronic and thermal Free Energies -739.217683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0420 0.8758 0.5633 1.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2818 -54.2184 -62.0612 0.0688 0.1354 5.9347

Report data Creative Commons License
This HTML file Creative Commons License