GENERAL INFO

Title: 000240843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NOS
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: -878.022961478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9320 0.6633 0.5174 1.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0915 -76.5561 -78.1404 8.2234 0.2083 -1.1505

JOB |

Energies

Energy Value Units
SCF Done: -878.022998005 Eh
Zero-point correction 0.205229 Eh
Thermal correction to Energy 0.216434 Eh
Thermal correction to Enthalpy 0.217378 Eh
Thermal correction to Gibbs Free Energy 0.166862 Eh
Sum of electronic and zero-point Energies -877.817769 Eh
Sum of electronic and thermal Energies -877.806564 Eh
Sum of electronic and thermal Enthalpies -877.805620 Eh
Sum of electronic and thermal Free Energies -877.856136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9105 -0.2763 0.8182 1.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7669 -75.1977 -79.0666 6.6521 -4.5423 0.0818

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