GENERAL INFO

Title: 000163213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 5 O 7 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: -1812.52290656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6184 1.6070 2.5462 6.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9125 -176.8212 -190.6511 -24.9191 1.1178 -16.9831

JOB |

Energies

Energy Value Units
SCF Done: -1812.52291217 Eh
Zero-point correction 0.257153 Eh
Thermal correction to Energy 0.284587 Eh
Thermal correction to Enthalpy 0.285531 Eh
Thermal correction to Gibbs Free Energy 0.194979 Eh
Sum of electronic and zero-point Energies -1812.265759 Eh
Sum of electronic and thermal Energies -1812.238325 Eh
Sum of electronic and thermal Enthalpies -1812.237381 Eh
Sum of electronic and thermal Free Energies -1812.327934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5967 2.5311 1.7019 6.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2896 -191.4298 -176.2605 -22.0237 12.1645 -16.2160

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