GENERAL INFO

Title: 000263628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NS
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: -764.878812710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 0.1461 0.0543 1.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2147 -72.9921 -66.9101 2.0097 -3.4092 1.0619

JOB |

Energies

Energy Value Units
SCF Done: -764.878864207 Eh
Zero-point correction 0.196063 Eh
Thermal correction to Energy 0.205734 Eh
Thermal correction to Enthalpy 0.206678 Eh
Thermal correction to Gibbs Free Energy 0.161392 Eh
Sum of electronic and zero-point Energies -764.682801 Eh
Sum of electronic and thermal Energies -764.673131 Eh
Sum of electronic and thermal Enthalpies -764.672186 Eh
Sum of electronic and thermal Free Energies -764.717472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0395 0.2368 0.0702 1.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4560 -72.6925 -66.7451 3.1499 -3.1604 0.0321

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