GENERAL INFO

Title: 000269661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3S
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: -1119.16065265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3705 -2.4728 -1.4129 6.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3520 -100.8570 -103.4812 14.2304 -9.2742 2.2142

JOB |

Energies

Energy Value Units
SCF Done: -1119.16064369 Eh
Zero-point correction 0.188779 Eh
Thermal correction to Energy 0.203220 Eh
Thermal correction to Enthalpy 0.204165 Eh
Thermal correction to Gibbs Free Energy 0.146643 Eh
Sum of electronic and zero-point Energies -1118.971864 Eh
Sum of electronic and thermal Energies -1118.957423 Eh
Sum of electronic and thermal Enthalpies -1118.956479 Eh
Sum of electronic and thermal Free Energies -1119.014001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3759 -2.4162 1.4845 6.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8965 -101.4305 -103.9692 -14.2511 -9.0275 -2.4330

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