GENERAL INFO

Title: 000270990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N7O2S
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: -1548.75232460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3230 -1.8017 4.9052 8.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3858 -141.1710 -167.6077 -1.5226 28.7387 -0.7876

JOB |

Energies

Energy Value Units
SCF Done: -1548.75234582 Eh
Zero-point correction 0.298815 Eh
Thermal correction to Energy 0.322242 Eh
Thermal correction to Enthalpy 0.323186 Eh
Thermal correction to Gibbs Free Energy 0.242640 Eh
Sum of electronic and zero-point Energies -1548.453531 Eh
Sum of electronic and thermal Energies -1548.430104 Eh
Sum of electronic and thermal Enthalpies -1548.429160 Eh
Sum of electronic and thermal Free Energies -1548.509706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7083 4.9640 -3.3616 8.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9732 -150.1057 -161.0695 8.5378 -20.3756 13.5604

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