GENERAL INFO

Title: 000215498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127349
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: -764.845735805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8103 -0.4630 -0.1691 1.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9715 -69.6163 -70.8163 -3.1946 -0.7227 0.3138

JOB |

Energies

Energy Value Units
SCF Done: -764.845706784 Eh
Zero-point correction 0.191787 Eh
Thermal correction to Energy 0.202997 Eh
Thermal correction to Enthalpy 0.203941 Eh
Thermal correction to Gibbs Free Energy 0.154778 Eh
Sum of electronic and zero-point Energies -764.653920 Eh
Sum of electronic and thermal Energies -764.642710 Eh
Sum of electronic and thermal Enthalpies -764.641766 Eh
Sum of electronic and thermal Free Energies -764.690929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6455 0.8982 0.0802 1.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8015 -67.7291 -70.9044 4.7664 -0.0461 -0.0001

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