GENERAL INFO

Title: 000053857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1268.78691527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1212 0.9891 -3.6619 8.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3628 -154.8714 -115.2864 -0.3511 6.0997 -11.1950

JOB |

Energies

Energy Value Units
SCF Done: -1268.78689468 Eh
Zero-point correction 0.231979 Eh
Thermal correction to Energy 0.251161 Eh
Thermal correction to Enthalpy 0.252105 Eh
Thermal correction to Gibbs Free Energy 0.180245 Eh
Sum of electronic and zero-point Energies -1268.554916 Eh
Sum of electronic and thermal Energies -1268.535733 Eh
Sum of electronic and thermal Enthalpies -1268.534789 Eh
Sum of electronic and thermal Free Energies -1268.606650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0709 0.6499 -3.8435 8.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2087 -157.3016 -113.3739 -2.0159 -5.6529 5.4496

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