GENERAL INFO

Title: 000291438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N5O4S
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: -1549.18188275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0625 -5.7496 -0.7001 9.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1726 -178.9416 -151.2059 19.8909 -0.3781 2.0633

JOB |

Energies

Energy Value Units
SCF Done: -1549.18187453 Eh
Zero-point correction 0.245158 Eh
Thermal correction to Energy 0.267618 Eh
Thermal correction to Enthalpy 0.268562 Eh
Thermal correction to Gibbs Free Energy 0.188672 Eh
Sum of electronic and zero-point Energies -1548.936716 Eh
Sum of electronic and thermal Energies -1548.914256 Eh
Sum of electronic and thermal Enthalpies -1548.913312 Eh
Sum of electronic and thermal Free Energies -1548.993203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8707 -5.9918 -0.5662 9.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1021 -175.9192 -151.3663 20.4991 -1.1624 3.6638

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