GENERAL INFO

Title: 000293352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190639
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: -1345.59580236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3984 4.1433 0.0313 6.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5854 -107.5924 -122.3638 6.1491 0.2800 -0.0537

JOB |

Energies

Energy Value Units
SCF Done: -1345.59579740 Eh
Zero-point correction 0.205267 Eh
Thermal correction to Energy 0.224328 Eh
Thermal correction to Enthalpy 0.225272 Eh
Thermal correction to Gibbs Free Energy 0.153992 Eh
Sum of electronic and zero-point Energies -1345.390530 Eh
Sum of electronic and thermal Energies -1345.371470 Eh
Sum of electronic and thermal Enthalpies -1345.370526 Eh
Sum of electronic and thermal Free Energies -1345.441805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4462 4.0921 -0.0011 6.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8499 -106.4911 -122.3618 -5.5173 0.0070 0.0004

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