GENERAL INFO

Title: 000292016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4S
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: -1309.56381463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5282 0.1643 -6.1322 6.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0436 -130.3075 -122.2428 -19.2201 -0.1468 8.5302

JOB |

Energies

Energy Value Units
SCF Done: -1309.56386932 Eh
Zero-point correction 0.228474 Eh
Thermal correction to Energy 0.247465 Eh
Thermal correction to Enthalpy 0.248410 Eh
Thermal correction to Gibbs Free Energy 0.178552 Eh
Sum of electronic and zero-point Energies -1309.335396 Eh
Sum of electronic and thermal Energies -1309.316404 Eh
Sum of electronic and thermal Enthalpies -1309.315460 Eh
Sum of electronic and thermal Free Energies -1309.385318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 0.1762 6.1534 6.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5251 -120.8255 -121.3606 15.9086 2.1623 -8.8094

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