GENERAL INFO

Title: 000001130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 4 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1158.45492041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1925 1.6398 -3.3783 7.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3502 -103.8327 -99.6671 14.5891 -10.3545 -2.3537

JOB |

Energies

Energy Value Units
SCF Done: -1158.45486452 Eh
Zero-point correction 0.280098 Eh
Thermal correction to Energy 0.299466 Eh
Thermal correction to Enthalpy 0.300410 Eh
Thermal correction to Gibbs Free Energy 0.228680 Eh
Sum of electronic and zero-point Energies -1158.174766 Eh
Sum of electronic and thermal Energies -1158.155399 Eh
Sum of electronic and thermal Enthalpies -1158.154454 Eh
Sum of electronic and thermal Free Energies -1158.226185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1914 3.8859 2.0007 6.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0231 -98.7352 -103.4275 -17.6385 1.8723 2.8050

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