GENERAL INFO

Title: 000152460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1068.37289331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8876 3.5958 2.8836 5.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8952 -98.2433 -111.7798 -1.8241 -3.8621 6.0140

JOB |

Energies

Energy Value Units
SCF Done: -1068.37287718 Eh
Zero-point correction 0.232996 Eh
Thermal correction to Energy 0.248466 Eh
Thermal correction to Enthalpy 0.249410 Eh
Thermal correction to Gibbs Free Energy 0.187566 Eh
Sum of electronic and zero-point Energies -1068.139881 Eh
Sum of electronic and thermal Energies -1068.124411 Eh
Sum of electronic and thermal Enthalpies -1068.123467 Eh
Sum of electronic and thermal Free Energies -1068.185311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1744 4.0277 1.8115 5.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9034 -97.7136 -114.1381 -1.3818 -2.4539 1.2775

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