GENERAL INFO

Title: 000126200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1342.89609341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6317 -0.0776 0.0224 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9966 -88.4592 -130.8633 4.0434 0.5057 -0.3671

JOB |

Energies

Energy Value Units
SCF Done: -1342.89610487 Eh
Zero-point correction 0.218052 Eh
Thermal correction to Energy 0.236748 Eh
Thermal correction to Enthalpy 0.237692 Eh
Thermal correction to Gibbs Free Energy 0.169768 Eh
Sum of electronic and zero-point Energies -1342.678053 Eh
Sum of electronic and thermal Energies -1342.659357 Eh
Sum of electronic and thermal Enthalpies -1342.658413 Eh
Sum of electronic and thermal Free Energies -1342.726337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6305 -0.1274 0.0044 4.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1213 -88.9982 -130.8624 -8.0275 -0.0058 -0.0032

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