GENERAL INFO

Title: 000190729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1138.71639494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9008 -3.4104 -0.2517 5.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1654 -89.6480 -111.0167 13.4100 1.4432 1.3399

JOB |

Energies

Energy Value Units
SCF Done: -1138.71638248 Eh
Zero-point correction 0.229692 Eh
Thermal correction to Energy 0.245858 Eh
Thermal correction to Enthalpy 0.246802 Eh
Thermal correction to Gibbs Free Energy 0.185257 Eh
Sum of electronic and zero-point Energies -1138.486690 Eh
Sum of electronic and thermal Energies -1138.470524 Eh
Sum of electronic and thermal Enthalpies -1138.469580 Eh
Sum of electronic and thermal Free Energies -1138.531126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9416 -3.3586 0.1028 5.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6487 -89.6621 -111.0745 -14.1548 0.1613 0.6106

Report data Creative Commons License
This HTML file Creative Commons License