GENERAL INFO

Title: 000178487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 2 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: -1269.94173398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5970 -1.0022 -0.0081 4.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6999 -104.5962 -132.9806 0.0490 0.0358 -0.0427

JOB |

Energies

Energy Value Units
SCF Done: -1269.94174413 Eh
Zero-point correction 0.252585 Eh
Thermal correction to Energy 0.271217 Eh
Thermal correction to Enthalpy 0.272161 Eh
Thermal correction to Gibbs Free Energy 0.204716 Eh
Sum of electronic and zero-point Energies -1269.689159 Eh
Sum of electronic and thermal Energies -1269.670527 Eh
Sum of electronic and thermal Enthalpies -1269.669583 Eh
Sum of electronic and thermal Free Energies -1269.737028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6165 0.9095 0.0081 4.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6104 -104.5544 -132.9811 1.0330 -0.0323 -0.0413

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