GENERAL INFO

Title: 000003548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 S 1
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: -1088.91950628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6271 1.9207 1.1888 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6173 -103.7560 -117.3177 12.1243 -1.9071 -0.8789

JOB |

Energies

Energy Value Units
SCF Done: -1088.91942595 Eh
Zero-point correction 0.297956 Eh
Thermal correction to Energy 0.313257 Eh
Thermal correction to Enthalpy 0.314202 Eh
Thermal correction to Gibbs Free Energy 0.255165 Eh
Sum of electronic and zero-point Energies -1088.621470 Eh
Sum of electronic and thermal Energies -1088.606169 Eh
Sum of electronic and thermal Enthalpies -1088.605224 Eh
Sum of electronic and thermal Free Energies -1088.664261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5907 1.9952 1.2102 5.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4379 -105.3580 -117.1874 12.9306 0.7906 2.3988

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