GENERAL INFO

Title: 000188791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117529
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: -1102.75918099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9038 1.0281 -1.1514 3.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5732 -107.5797 -107.1647 -3.6048 4.7260 -5.7917

JOB |

Energies

Energy Value Units
SCF Done: -1102.75914802 Eh
Zero-point correction 0.251700 Eh
Thermal correction to Energy 0.268439 Eh
Thermal correction to Enthalpy 0.269383 Eh
Thermal correction to Gibbs Free Energy 0.204725 Eh
Sum of electronic and zero-point Energies -1102.507448 Eh
Sum of electronic and thermal Energies -1102.490709 Eh
Sum of electronic and thermal Enthalpies -1102.489765 Eh
Sum of electronic and thermal Free Energies -1102.554424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0624 -1.1613 -0.2933 3.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1489 -101.8987 -111.8481 -7.8580 -3.4100 3.7924

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