GENERAL INFO

Title: 000264046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NOS
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: -991.049780509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2944 -2.5083 0.0077 4.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2938 -83.6425 -98.4470 16.9248 -0.0461 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -991.049778000 Eh
Zero-point correction 0.196754 Eh
Thermal correction to Energy 0.209910 Eh
Thermal correction to Enthalpy 0.210854 Eh
Thermal correction to Gibbs Free Energy 0.155060 Eh
Sum of electronic and zero-point Energies -990.853024 Eh
Sum of electronic and thermal Energies -990.839868 Eh
Sum of electronic and thermal Enthalpies -990.838924 Eh
Sum of electronic and thermal Free Energies -990.894718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3101 2.4875 0.0082 4.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5316 -83.1420 -98.4469 15.9167 0.0348 -0.0084

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