GENERAL INFO

Title: 000056659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 1 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: -1069.48660322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7812 -0.5536 -0.0037 0.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1474 -100.1628 -104.6876 1.2817 0.1228 -0.1847

JOB |

Energies

Energy Value Units
SCF Done: -1069.48659860 Eh
Zero-point correction 0.250493 Eh
Thermal correction to Energy 0.265728 Eh
Thermal correction to Enthalpy 0.266672 Eh
Thermal correction to Gibbs Free Energy 0.206654 Eh
Sum of electronic and zero-point Energies -1069.236106 Eh
Sum of electronic and thermal Energies -1069.220871 Eh
Sum of electronic and thermal Enthalpies -1069.219927 Eh
Sum of electronic and thermal Free Energies -1069.279945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7865 0.5461 -0.0040 0.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9046 -100.0346 -104.6879 1.2482 -0.1382 0.1717

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