GENERAL INFO

Title: 000299243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O5S
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: -1476.95148774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1001 -5.0973 -1.8122 6.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6492 -151.4029 -128.7328 12.4890 -3.0256 3.4346

JOB |

Energies

Energy Value Units
SCF Done: -1476.95151468 Eh
Zero-point correction 0.235231 Eh
Thermal correction to Energy 0.255845 Eh
Thermal correction to Enthalpy 0.256789 Eh
Thermal correction to Gibbs Free Energy 0.181871 Eh
Sum of electronic and zero-point Energies -1476.716284 Eh
Sum of electronic and thermal Energies -1476.695670 Eh
Sum of electronic and thermal Enthalpies -1476.694726 Eh
Sum of electronic and thermal Free Energies -1476.769644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5061 5.1503 -0.2679 6.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1512 -150.8483 -132.4614 -16.3549 -1.7681 7.8941

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