GENERAL INFO

Title: 000262365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O5S
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: -1475.77323872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6992 4.2972 -0.1623 5.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5337 -146.7099 -135.7117 9.5170 1.8588 -5.0264

JOB |

Energies

Energy Value Units
SCF Done: -1475.77323085 Eh
Zero-point correction 0.212958 Eh
Thermal correction to Energy 0.232449 Eh
Thermal correction to Enthalpy 0.233393 Eh
Thermal correction to Gibbs Free Energy 0.163720 Eh
Sum of electronic and zero-point Energies -1475.560273 Eh
Sum of electronic and thermal Energies -1475.540782 Eh
Sum of electronic and thermal Enthalpies -1475.539838 Eh
Sum of electronic and thermal Free Energies -1475.609511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7339 4.2729 -0.2131 5.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3442 -146.6058 -135.6087 9.9995 1.7850 -5.4661

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