GENERAL INFO

Title: 000143037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 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: -929.849837580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6578 0.4242 -2.7021 7.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9754 -74.6766 -84.4258 -1.9183 -12.5933 0.9983

JOB |

Energies

Energy Value Units
SCF Done: -929.849835978 Eh
Zero-point correction 0.165028 Eh
Thermal correction to Energy 0.178357 Eh
Thermal correction to Enthalpy 0.179301 Eh
Thermal correction to Gibbs Free Energy 0.123980 Eh
Sum of electronic and zero-point Energies -929.684807 Eh
Sum of electronic and thermal Energies -929.671479 Eh
Sum of electronic and thermal Enthalpies -929.670535 Eh
Sum of electronic and thermal Free Energies -929.725856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5639 -0.4741 2.9154 7.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1131 -74.5656 -85.4388 2.5801 11.4673 0.8748

Report data Creative Commons License
This HTML file Creative Commons License