GENERAL INFO

Title: 000091401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1106.41556599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3188 0.9197 0.1551 1.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2440 -106.3472 -116.9062 16.5003 -2.7559 3.0452

JOB |

Energies

Energy Value Units
SCF Done: -1106.41557029 Eh
Zero-point correction 0.238879 Eh
Thermal correction to Energy 0.254466 Eh
Thermal correction to Enthalpy 0.255410 Eh
Thermal correction to Gibbs Free Energy 0.196048 Eh
Sum of electronic and zero-point Energies -1106.176691 Eh
Sum of electronic and thermal Energies -1106.161104 Eh
Sum of electronic and thermal Enthalpies -1106.160160 Eh
Sum of electronic and thermal Free Energies -1106.219522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3393 -0.8715 -0.2376 1.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2355 -106.0936 -116.3475 -16.8893 1.9640 3.5089

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