GENERAL INFO

Title: 000131298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1101.63340943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3489 3.4793 0.0921 4.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0490 -104.1850 -107.0827 3.3798 0.0521 0.1452

JOB |

Energies

Energy Value Units
SCF Done: -1101.63340206 Eh
Zero-point correction 0.235359 Eh
Thermal correction to Energy 0.249515 Eh
Thermal correction to Enthalpy 0.250459 Eh
Thermal correction to Gibbs Free Energy 0.194025 Eh
Sum of electronic and zero-point Energies -1101.398043 Eh
Sum of electronic and thermal Energies -1101.383887 Eh
Sum of electronic and thermal Enthalpies -1101.382943 Eh
Sum of electronic and thermal Free Energies -1101.439377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2451 -3.5774 0.0606 4.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1428 -103.2916 -107.0846 2.7845 -0.0196 -0.1385

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