GENERAL INFO

Title: 000058290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1063.54167263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6664 3.8275 -0.1174 6.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0822 -89.7335 -105.5100 -5.2065 0.1524 -0.5004

JOB |

Energies

Energy Value Units
SCF Done: -1063.54167061 Eh
Zero-point correction 0.224140 Eh
Thermal correction to Energy 0.240229 Eh
Thermal correction to Enthalpy 0.241173 Eh
Thermal correction to Gibbs Free Energy 0.179044 Eh
Sum of electronic and zero-point Energies -1063.317531 Eh
Sum of electronic and thermal Energies -1063.301442 Eh
Sum of electronic and thermal Enthalpies -1063.300497 Eh
Sum of electronic and thermal Free Energies -1063.362627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6455 3.8546 -0.0072 6.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3152 -89.3548 -105.5257 5.0167 -0.0618 -0.0175

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