GENERAL INFO

Title: 000105925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 4 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1457.10002576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1212 -1.7583 4.2066 4.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3443 -149.6497 -105.9585 -8.2785 9.7113 9.9760

JOB |

Energies

Energy Value Units
SCF Done: -1457.10003808 Eh
Zero-point correction 0.239151 Eh
Thermal correction to Energy 0.260611 Eh
Thermal correction to Enthalpy 0.261555 Eh
Thermal correction to Gibbs Free Energy 0.185721 Eh
Sum of electronic and zero-point Energies -1456.860887 Eh
Sum of electronic and thermal Energies -1456.839427 Eh
Sum of electronic and thermal Enthalpies -1456.838483 Eh
Sum of electronic and thermal Free Energies -1456.914317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0092 4.8161 2.4698 6.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8304 -99.7920 -147.6771 15.9016 13.6751 -6.2043

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