GENERAL INFO

Title: 000134042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 4 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: -1441.15869067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6103 2.5872 -0.2324 3.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9783 -144.7968 -132.3621 -4.6943 -42.9466 -3.9530

JOB |

Energies

Energy Value Units
SCF Done: -1441.15865250 Eh
Zero-point correction 0.259239 Eh
Thermal correction to Energy 0.279774 Eh
Thermal correction to Enthalpy 0.280718 Eh
Thermal correction to Gibbs Free Energy 0.207492 Eh
Sum of electronic and zero-point Energies -1440.899413 Eh
Sum of electronic and thermal Energies -1440.878878 Eh
Sum of electronic and thermal Enthalpies -1440.877934 Eh
Sum of electronic and thermal Free Energies -1440.951161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6005 2.4641 -0.8429 3.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9571 -145.8146 -131.1517 -14.5068 -40.5957 -0.6667

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