GENERAL INFO

Title: 000224665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4S
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: -1194.54000085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3465 -4.4216 -2.3821 6.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3968 -94.8820 -111.2192 -5.9466 -5.9356 2.2278

JOB |

Energies

Energy Value Units
SCF Done: -1194.53999359 Eh
Zero-point correction 0.194599 Eh
Thermal correction to Energy 0.210728 Eh
Thermal correction to Enthalpy 0.211672 Eh
Thermal correction to Gibbs Free Energy 0.149570 Eh
Sum of electronic and zero-point Energies -1194.345395 Eh
Sum of electronic and thermal Energies -1194.329265 Eh
Sum of electronic and thermal Enthalpies -1194.328321 Eh
Sum of electronic and thermal Free Energies -1194.390423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4382 4.9447 -0.3926 6.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4478 -95.3678 -110.2055 -5.9227 3.9677 3.8925

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