GENERAL INFO

Title: 000147529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 4 S 1
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: -1496.42271147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6822 2.6514 2.0735 9.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9361 -138.8323 -141.7653 17.5029 -8.0346 -5.4852

JOB |

Energies

Energy Value Units
SCF Done: -1496.42267703 Eh
Zero-point correction 0.277057 Eh
Thermal correction to Energy 0.298773 Eh
Thermal correction to Enthalpy 0.299718 Eh
Thermal correction to Gibbs Free Energy 0.223497 Eh
Sum of electronic and zero-point Energies -1496.145620 Eh
Sum of electronic and thermal Energies -1496.123904 Eh
Sum of electronic and thermal Enthalpies -1496.122959 Eh
Sum of electronic and thermal Free Energies -1496.199180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8201 1.6489 2.4893 9.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9634 -134.4001 -141.7454 12.3635 -5.5824 -6.2036

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