GENERAL INFO

Title: 000275457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4S
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: -1344.23475228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8728 3.1006 2.5712 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0337 -125.6863 -131.7991 -29.6798 0.3652 -2.2192

JOB |

Energies

Energy Value Units
SCF Done: -1344.23481605 Eh
Zero-point correction 0.253509 Eh
Thermal correction to Energy 0.272957 Eh
Thermal correction to Enthalpy 0.273902 Eh
Thermal correction to Gibbs Free Energy 0.204454 Eh
Sum of electronic and zero-point Energies -1343.981307 Eh
Sum of electronic and thermal Energies -1343.961859 Eh
Sum of electronic and thermal Enthalpies -1343.960914 Eh
Sum of electronic and thermal Free Energies -1344.030362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8212 3.7308 -1.5464 4.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4695 -131.3592 -131.1338 29.0600 8.3506 1.1366

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