GENERAL INFO

Title: 000235510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S
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: -929.848006800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5879 -0.9955 2.7663 6.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8633 -72.1747 -84.1490 3.9966 13.0021 -0.2550

JOB |

Energies

Energy Value Units
SCF Done: -929.848010614 Eh
Zero-point correction 0.164784 Eh
Thermal correction to Energy 0.178159 Eh
Thermal correction to Enthalpy 0.179103 Eh
Thermal correction to Gibbs Free Energy 0.124994 Eh
Sum of electronic and zero-point Energies -929.683226 Eh
Sum of electronic and thermal Energies -929.669852 Eh
Sum of electronic and thermal Enthalpies -929.668908 Eh
Sum of electronic and thermal Free Energies -929.723017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5115 1.0580 2.8936 6.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5699 -72.2287 -85.0206 3.8330 -12.1737 -0.0339

Report data Creative Commons License
This HTML file Creative Commons License