GENERAL INFO

Title: 000163653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100929
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: -1101.61239628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1541 -0.1603 -0.0793 6.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2960 -107.3018 -112.6311 11.5182 -0.0210 -0.5457

JOB |

Energies

Energy Value Units
SCF Done: -1101.61238936 Eh
Zero-point correction 0.231083 Eh
Thermal correction to Energy 0.247578 Eh
Thermal correction to Enthalpy 0.248522 Eh
Thermal correction to Gibbs Free Energy 0.184648 Eh
Sum of electronic and zero-point Energies -1101.381307 Eh
Sum of electronic and thermal Energies -1101.364812 Eh
Sum of electronic and thermal Enthalpies -1101.363868 Eh
Sum of electronic and thermal Free Energies -1101.427742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1557 0.0967 0.0268 6.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9232 -107.5106 -112.6805 -9.8974 -0.3240 -0.3662

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