GENERAL INFO

Title: 000275680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3S
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: -1004.97461514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2655 6.4622 2.3746 7.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6670 -85.7011 -87.3308 -13.0434 -7.2186 1.7735

JOB |

Energies

Energy Value Units
SCF Done: -1004.97460263 Eh
Zero-point correction 0.168547 Eh
Thermal correction to Energy 0.183198 Eh
Thermal correction to Enthalpy 0.184142 Eh
Thermal correction to Gibbs Free Energy 0.125259 Eh
Sum of electronic and zero-point Energies -1004.806055 Eh
Sum of electronic and thermal Energies -1004.791405 Eh
Sum of electronic and thermal Enthalpies -1004.790460 Eh
Sum of electronic and thermal Free Energies -1004.849344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2631 6.5856 -2.0091 7.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0208 -85.9050 -86.8335 11.7815 -4.5335 -2.4808

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