GENERAL INFO

Title: 000179378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1145.70791982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3792 3.7903 0.7355 3.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7812 -113.5071 -122.1166 -14.8463 0.7679 3.8088

JOB |

Energies

Energy Value Units
SCF Done: -1145.70793289 Eh
Zero-point correction 0.266076 Eh
Thermal correction to Energy 0.282937 Eh
Thermal correction to Enthalpy 0.283881 Eh
Thermal correction to Gibbs Free Energy 0.220436 Eh
Sum of electronic and zero-point Energies -1145.441857 Eh
Sum of electronic and thermal Energies -1145.424996 Eh
Sum of electronic and thermal Enthalpies -1145.424052 Eh
Sum of electronic and thermal Free Energies -1145.487497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2311 3.7868 0.8110 3.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5230 -116.2253 -121.9671 -13.6546 0.5413 3.8057

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