GENERAL INFO

Title: 000243982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O4S
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: -1496.33558131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7829 0.1533 -0.4122 9.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3026 -149.0112 -148.1284 14.6527 -3.0296 -2.3398

JOB |

Energies

Energy Value Units
SCF Done: -1496.33557577 Eh
Zero-point correction 0.273896 Eh
Thermal correction to Energy 0.296401 Eh
Thermal correction to Enthalpy 0.297345 Eh
Thermal correction to Gibbs Free Energy 0.218816 Eh
Sum of electronic and zero-point Energies -1496.061680 Eh
Sum of electronic and thermal Energies -1496.039175 Eh
Sum of electronic and thermal Enthalpies -1496.038230 Eh
Sum of electronic and thermal Free Energies -1496.116760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7903 0.1183 0.1712 9.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8345 -148.6660 -148.8381 -15.1492 -0.8187 2.0158

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