GENERAL INFO

Title: 000190720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1102.82515636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3699 6.0914 0.4818 6.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7994 -108.1308 -112.1311 -5.4285 3.5437 0.6397

JOB |

Energies

Energy Value Units
SCF Done: -1102.82511024 Eh
Zero-point correction 0.252076 Eh
Thermal correction to Energy 0.269168 Eh
Thermal correction to Enthalpy 0.270112 Eh
Thermal correction to Gibbs Free Energy 0.206067 Eh
Sum of electronic and zero-point Energies -1102.573034 Eh
Sum of electronic and thermal Energies -1102.555943 Eh
Sum of electronic and thermal Enthalpies -1102.554999 Eh
Sum of electronic and thermal Free Energies -1102.619043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 5.5682 -2.5427 6.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6969 -107.0699 -112.4266 -1.1913 6.1410 -0.4736

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