GENERAL INFO

Title: 000285224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O5S
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: -1345.61467202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3224 0.9693 0.6981 5.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8897 -119.5892 -120.0552 -12.9442 -8.0622 2.5910

JOB |

Energies

Energy Value Units
SCF Done: -1345.61465699 Eh
Zero-point correction 0.206882 Eh
Thermal correction to Energy 0.225475 Eh
Thermal correction to Enthalpy 0.226419 Eh
Thermal correction to Gibbs Free Energy 0.156935 Eh
Sum of electronic and zero-point Energies -1345.407775 Eh
Sum of electronic and thermal Energies -1345.389182 Eh
Sum of electronic and thermal Enthalpies -1345.388238 Eh
Sum of electronic and thermal Free Energies -1345.457722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3506 -1.0624 -0.0009 5.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2540 -117.9920 -122.3586 16.5690 -0.8335 0.6758

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