GENERAL INFO

Title: 000285275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NS
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: -918.301879996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6824 -4.8681 0.3287 5.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4949 -101.2050 -89.0160 0.6370 -1.3948 2.9344

JOB |

Energies

Energy Value Units
SCF Done: -918.301887473 Eh
Zero-point correction 0.242943 Eh
Thermal correction to Energy 0.255488 Eh
Thermal correction to Enthalpy 0.256432 Eh
Thermal correction to Gibbs Free Energy 0.202988 Eh
Sum of electronic and zero-point Energies -918.058944 Eh
Sum of electronic and thermal Energies -918.046399 Eh
Sum of electronic and thermal Enthalpies -918.045455 Eh
Sum of electronic and thermal Free Energies -918.098900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9621 -4.6070 1.2499 5.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9313 -98.0793 -90.5522 1.9011 -1.3868 4.6564

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